| Record Information |
|---|
| Version | 1.0 |
|---|
| Created at | 2020-04-27 16:45:57 UTC |
|---|
| Updated at | 2021-01-04 18:49:09 UTC |
|---|
| CannabisDB ID | CDB005690 |
|---|
| Secondary Accession Numbers | Not Available |
|---|
| Cannabis Compound Identification |
|---|
| Common Name | Phenyl methyl urea |
|---|
| Description | 1-Methyl-1-phenylurea also known as methylphenylurea or methylphenylcarbamide belongs to the class of organic compounds known as N-phenylureas. N-phenylureas are compounds containing a N-phenylurea moiety, which is structurally characterized by a phenyl group linked to one nitrogen atom of a urea group. 1-Methyl-1-phenylurea is one of two isomers of methylphenylurea, the other being 1-methyl-3-phenylurea. Methylphenyureas are found in marijuana (cannabis) smoke. 1-Methyl-1-phenylurea is formed during the combustion of cannabis ( Ref:DOI ). |
|---|
| Structure | |
|---|
| Synonyms | Not Available |
|---|
| Chemical Formula | C8H10N2O |
|---|
| Average Molecular Weight | 150.18 |
|---|
| Monoisotopic Molecular Weight | 150.0793 |
|---|
| IUPAC Name | N-methyl-N-phenylcarbamimidic acid |
|---|
| Traditional Name | N-methyl-N-phenylcarbamimidic acid |
|---|
| CAS Registry Number | 4559-87-9 |
|---|
| SMILES | CN(C(O)=N)C1=CC=CC=C1 |
|---|
| InChI Identifier | InChI=1S/C8H10N2O/c1-10(8(9)11)7-5-3-2-4-6-7/h2-6H,1H3,(H2,9,11) |
|---|
| InChI Key | SKAADKSETAYKGL-UHFFFAOYSA-N |
|---|
| Chemical Taxonomy |
|---|
| Classification | Not classified |
|---|
| Ontology |
|---|
|
Not Available | | Physical Properties |
|---|
| State | Not Available |
|---|
| Experimental Properties | | Property | Value | Reference |
|---|
| Melting Point | Not Available | Not Available | | Boiling Point | Not Available | Not Available | | Water Solubility | Not Available | Not Available | | logP | Not Available | Not Available |
|
|---|
| Predicted Properties | [] |
|---|
| Spectra |
|---|
| EI-MS/GC-MS | | Type | Description | Splash Key | View |
|---|
| Predicted GC-MS | Phenyl methyl urea, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | | Predicted GC-MS | Phenyl methyl urea, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | | Predicted GC-MS | Phenyl methyl urea, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum |
|
|---|
| MS/MS | | Type | Description | Splash Key | View |
|---|
| 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 |
|
|---|
| NMR | Not Available |
|---|
| Pathways |
|---|
| Pathways | Not Available |
|---|
| Protein Targets |
|---|
| Enzymes | Not Available |
|---|
| Transporters | Not Available |
|---|
| Metal Bindings | Not Available |
|---|
| Receptors | Not Available |
|---|
| Transcriptional Factors | Not Available |
|---|
| Concentrations Data |
|---|
| Not Available |
|---|
| External Links |
|---|
| HMDB ID | Not Available |
|---|
| DrugBank ID | Not Available |
|---|
| Phenol Explorer Compound ID | Not Available |
|---|
| FoodDB ID | Not Available |
|---|
| KNApSAcK ID | Not Available |
|---|
| Chemspider ID | 70688 |
|---|
| KEGG Compound ID | Not Available |
|---|
| BioCyc ID | Not Available |
|---|
| BiGG ID | Not Available |
|---|
| Wikipedia Link | Not Available |
|---|
| METLIN ID | Not Available |
|---|
| PubChem Compound | 78316 |
|---|
| PDB ID | Not Available |
|---|
| ChEBI ID | Not Available |
|---|
| References |
|---|
| General References | Not Available |
|---|
