Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	46250
Common Name:	3-Butenyl isothiocyanate
Systematic Name:	4-isothiocyanatobut-1-ene
RefMet Name:	3-Butenyl isothiocyanate
Synonyms:	[PubChem Synonyms]
Exact Mass:	113.0299 (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:	C5H7NS
InChIKey:	SKIHGKNFJKJXPX-UHFFFAOYSA-N
ClassyFire superclass:	Organosulfur compounds
Massbank MS spectra:	View MS spectra
SMILES:	C=CCCN=C=S
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	76922
HMDB ID:	HMDB0033867
Chemspider ID:	69373
Plant Metabolite Hub(Pmhub):	MS000175059

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