Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	38777
Common Name:	Allyl isothiocyanate
Systematic Name:	3-isothiocyanatoprop-1-ene
RefMet Name:	Allyl isothiocyanate
Synonyms:	[PubChem Synonyms]
Exact Mass:	99.0143 (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:	C4H5NS
InChIKey:	ZOJBYZNEUISWFT-UHFFFAOYSA-N
ClassyFire superclass:	Organosulfur compounds [C0000004]
ClassyFire class:	Isothiocyanates [C0001234]
ClassyFire subclass:	Isothiocyanates [C0001234]
ClassyFire direct parent:	Aliphatic acyclic compounds
Massbank MS spectra:	View MS spectra
SMILES:	C=CCN=C=S
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5971
CHEBI ID:	73224
HMDB ID:	HMDB0005843
KEGG ID:	C19317
Chemspider ID:	21105854
EPA CompTox DB:	DTXCID8047
Plant Metabolite Hub(Pmhub):	MS000008499
PhytoHub ID:	PHUB000822

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