Record Information |
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Version | 1.0 |
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Created at | 2020-04-27 16:22:12 UTC |
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Updated at | 2021-01-04 20:37:44 UTC |
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CannabisDB ID | CDB005454 |
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Secondary Accession Numbers | Not Available |
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Cannabis Compound Identification |
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Common Name | 1-Methylimidazole |
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Description | 1-Methyl-1H-imidazole, a methylated derivative of imidazole, is one of several isomeric derivatives of imidazole that contain a methyl substituent. It belongs to the class of organic compounds known as N-substituted imidazoles. These are heterocyclic compounds containing an imidazole ring substituted at position 1. Imidazole is a white or colourless solid that is soluble in water.1-Methyl-1H-imidazole is a strong basic compound. 1-Methylimidazole is a constituent of marijuana smoke ( Ref:DOI ). 1-Methylimidazole is formed during the combustion of cannabis ( Ref:DOI ). |
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Structure | |
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Synonyms | Value | Source |
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1-Methylimidazole | ChEBI | N-Methylimidazole | ChEBI | 1-Methylimidazolium ethanoate | MeSH | 1-Methylimidazolium hydrogen sulfate | MeSH |
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Chemical Formula | C4H6N2 |
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Average Molecular Weight | 82.11 |
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Monoisotopic Molecular Weight | 82.0531 |
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IUPAC Name | 1-methyl-1H-imidazole |
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Traditional Name | 1-methylimidazole |
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CAS Registry Number | 120418-32-8 |
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SMILES | CN1C=CN=C1 |
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InChI Identifier | InChI=1S/C4H6N2/c1-6-3-2-5-4-6/h2-4H,1H3 |
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InChI Key | MCTWTZJPVLRJOU-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as n-substituted imidazoles. These are heterocyclic compounds containing an imidazole ring substituted at position 1. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Azoles |
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Sub Class | Imidazoles |
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Direct Parent | N-substituted imidazoles |
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Alternative Parents | |
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Substituents | - N-substituted imidazole
- Heteroaromatic compound
- Azacycle
- Organic nitrogen compound
- Organopnictogen compound
- Hydrocarbon derivative
- Organonitrogen compound
- Aromatic heteromonocyclic compound
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Molecular Framework | Aromatic heteromonocyclic compounds |
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External Descriptors | |
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Ontology |
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Not Available | Physical Properties |
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State | Not Available |
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Experimental Properties | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | logP | Not Available | Not Available |
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Predicted Properties | [] |
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Spectra |
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EI-MS/GC-MS | Type | Description | Splash Key | View |
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Predicted GC-MS | 1-Methylimidazole, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-001i-9000000000-a5c9c44c46cd66e2c89d | Spectrum | Predicted GC-MS | 1-Methylimidazole, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum |
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MS/MS | Type | Description | Splash Key | View |
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MS/MS | LC-MS/MS Spectrum - QqQ 20V, positive | splash10-001l-9000000000-1c9f7f1d638c4d666bbb | 2020-07-22 | View Spectrum | MS/MS | LC-MS/MS Spectrum - QqQ 30V, positive | splash10-00kf-9000000000-912b3ebd7c3cc25d8298 | 2020-07-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-001i-9000000000-26825e89cd30afb291d4 | 2021-10-12 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0kal-9000000000-fe7f1881b9a47298016a | 2021-10-12 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0zfr-9000000000-ce6a5b65252615746c5e | 2021-10-12 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-001i-9000000000-5fba3d16c726bdbb206a | 2021-10-12 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-001i-9000000000-5fba3d16c726bdbb206a | 2021-10-12 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-001i-9000000000-5fba3d16c726bdbb206a | 2021-10-12 | View Spectrum |
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NMR | Not Available |
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Pathways |
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Pathways | Not Available |
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Protein Targets |
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Enzymes | Not Available |
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Transporters | Not Available |
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Metal Bindings | Not Available |
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Receptors | Not Available |
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Transcriptional Factors | Not Available |
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Concentrations Data |
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External Links |
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HMDB ID | Not Available |
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DrugBank ID | Not Available |
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Phenol Explorer Compound ID | Not Available |
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FoodDB ID | Not Available |
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KNApSAcK ID | Not Available |
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Chemspider ID | 1348 |
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KEGG Compound ID | Not Available |
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BioCyc ID | Not Available |
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BiGG ID | Not Available |
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Wikipedia Link | Not Available |
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METLIN ID | Not Available |
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PubChem Compound | Not Available |
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PDB ID | Not Available |
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ChEBI ID | 113454 |
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References |
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General References | Not Available |
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