Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	155600
Common Name:	Iodopropynyl butylcarbamate
Systematic Name:	3-iodoprop-2-yn-1-yl N-butylcarbamate
Synonyms:	3-iodo-2-propyn-1-yl N-butylcarbamate; 3-iodo-2-propynyl butylcarbamate; 3-iodoprop-2-yn-1-yl butylcarbamate; 3-iodoprop-2-ynyl butylcarbamate; butyl-3-iodo-2-propynylcarbamate; Iodocarbe; Iodopropynyl butyl carbamate; IPBC [PubChem Synonyms]
Exact Mass:	280.9913 (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:	C8H12INO2
InChIKey:	WYVVKGNFXHOCQV-UHFFFAOYSA-N
ClassyFire superclass:	Organic acids and derivatives [C0000264]
ClassyFire class:	Carboximidic acids and derivatives [C0002285]
ClassyFire subclass:	Carboximidic acids and derivatives [C0002285]
Massbank MS spectra:	View MS spectra
SMILES:	CCCCNC(=O)OCC#CI
Studies:	Available studies(via PubChem CID)

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External database links:

PubChem CID:	62097
CHEBI ID:	83279
HMDB ID:	HMDB0246958
Drugbank ID:	DB15666
CHEMBL ID:	CHEMBL1893913

Calculated physicochemical properties:

No data available

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