| Record Information |
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| Version | 1.0 |
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| Created at | 2020-04-27 17:32:02 UTC |
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| Updated at | 2021-01-06 19:07:03 UTC |
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| CannabisDB ID | CDB006122 |
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| Secondary Accession Numbers | Not Available |
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| Cannabis Compound Identification |
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| Common Name | N-(1-hexenyl)2-azaindole |
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| Description | 1-[(E)-1-Hexenyl]-1H-indazole also known as N-(1-hexenyl)2-azaindole, belongs to the class of organic compounds known as indazoles. Indazoles are compounds containing an indazole, which is structurally characterized by a pyrazole fused to a benzene. 1-[(E)-1-Hexenyl]-1H-indazole is a moderately basic compound (based on its pKa). 1-[(E)-1-Hexenyl]-1H-indazole is a constituent of is formed during the combustion of cannabis and is therefore a constituent of cannabis smoke ( Ref:DOI ). |
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| Structure | |
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| Synonyms | Not Available |
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| Chemical Formula | C13H16N2 |
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| Average Molecular Weight | 200.29 |
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| Monoisotopic Molecular Weight | 200.1313 |
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| IUPAC Name | 1-[(1E)-hex-1-en-1-yl]-1H-indazole |
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| Traditional Name | 1-[(1E)-hex-1-en-1-yl]indazole |
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| CAS Registry Number | Not Available |
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| SMILES | CCCC\C=C\N1N=CC2=CC=CC=C12 |
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| InChI Identifier | InChI=1S/C13H16N2/c1-2-3-4-7-10-15-13-9-6-5-8-12(13)11-14-15/h5-11H,2-4H2,1H3/b10-7+ |
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| InChI Key | WCBGWCOUIPYXID-JXMROGBWSA-N |
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| Chemical Taxonomy |
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| Classification | Not classified |
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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 | Not Available |
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| MS/MS | | Type | Description | Splash Key | View |
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| Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | Not Available | 2020-06-30 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | Not Available | 2020-06-30 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | Not Available | 2020-06-30 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | Not Available | 2020-06-30 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | Not Available | 2020-06-30 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | Not Available | 2020-06-30 | 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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| Not Available |
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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 | 74003790 |
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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 | 101248558 |
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| PDB ID | Not Available |
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| ChEBI ID | Not Available |
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| References |
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| General References | Not Available |
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