CID 121922

Alliin

Structural Information

Molecular Formula

C₆H₁₁NO₃S

SMILES

C=CCS(=O)CC(C(=O)O)N

InChI

InChI=1S/C6H11NO3S/c1-2-3-11(10)4-5(7)6(8)9/h2,5H,1,3-4,7H2,(H,8,9)

InChIKey

XUHLIQGRKRUKPH-UHFFFAOYSA-N

Compound name

2-amino-3-prop-2-enylsulfinylpropanoic acid

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 173
References: 5000
Patents: 177.04596 Da
Monoisotopic Mass: -3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	178.05324	138.5
[M+Na]+	200.03518	144.8
[M+NH4]+	195.07978	144.1
[M+K]+	216.00912	140.5
[M-H]-	176.03868	135.7
[M+Na-2H]-	198.02063	138.4
[M]+	177.04541	138.4
[M]-	177.04651	138.4

Literature stripe

literature stripe

Patent stripe

patents stripe