RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0020386
RefMet name	Allyl isothiocyanate
Systematic name	3-isothiocyanatoprop-1-ene
Synonyms	PubChem Synonyms
Exact mass	99.014271 (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+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M.CH3]+ [M+Ag]+ [M+H+CH3OH]+ [M+H+CH3CN]+ [M+H+2CH3CN]+ [M+Na+CH3CN]+ [M.NaFormate+H]+ [M.NH4Formate+H]+ [M.TMSi]+ [M.tBuDMSi]+ [M+H-Hexose]+ [M+H-EtnP]+ [M+H-SerP]+ [M-H]- [M-H-H2O]- [M-CH3]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+Na-2H]- [M+K-2H]- [M.Formate]- [M.NaFormate-H]- [M.NH4Formate-H]- [M.F]- [M-H-Ser]- [M.HF2]- M(neutral)    View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
Formula	C4H5NS	View other entries in RefMet with this formula
Molecular descriptors
Molfile	38777 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C4H5NS/c1-2-3-5-4-6/h2H,1,3H2
InChIKey	ZOJBYZNEUISWFT-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C=CCN=C=S Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organosulfur compounds
Main Class	Organosulfur compounds
Sub Class	Isothiocyanates
Distribution of Allyl isothiocyanate in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Platform	Platform (MS/NMR) used for detection
Chromatography	Chromatography methods used for detection
Studies	NMDR Studies reporting Allyl isothiocyanate
External Links
Pubchem CID	5971
ChEBI ID	73224
KEGG ID	C19317
HMDB ID	HMDB0005843
Chemspider ID	21105854
EPA CompTox	DTXCID8047
PhytoHub DB	PHUB000822
Spectral data for Allyl isothiocyanate standards
MassBank(EU)	View MS spectra
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)