Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	45109
Common Name:	2-Isopropylphenyl methylcarbamate
Systematic Name:	2-(propan-2-yl)phenyl N-methylcarbamate
Synonyms:	[PubChem Synonyms]
Exact Mass:	193.1103 (neutral)    Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C11H15NO2
InChIKey:	QBSJMKIUCUGGNG-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Benzene and substituted derivatives [C0002279]
ClassyFire subclass:	Phenyl methylcarbamates [C0004640]
ClassyFire direct parent:	Phenyl methylcarbamates [C0004640]
Massbank MS spectra:	View MS spectra
SMILES:	CC(C)c1ccccc1OC(=O)NC
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	17517
CHEBI ID:	38505
HMDB ID:	HMDB0031797
KEGG ID:	C18418
Chemspider ID:	16564
Plant Metabolite Hub(Pmhub):	MS000026572

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y