CID 9576089

Alliin

Structural Information

Molecular Formula

C₆H₁₁NO₃S

SMILES

C=CC[S@](=O)C[C@@H](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)/t5-,11-/m0/s1

InChIKey

XUHLIQGRKRUKPH-DYEAUMGKSA-N

Compound name

(2R)-2-amino-3-[(S)-prop-2-enylsulfinyl]propanoic acid

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 175
References: 5650
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]+	178.053236	137.3
[M+Na]+	200.035178	142.9
[M-H]-	176.038684	135.6
[M+NH4]+	195.079783	156.1
[M+K]+	216.009118	140.9
[M+H-H2O]+	160.043220	131.9
[M+HCOO]-	222.044161	152.4
[M+CH3COO]-	236.059811	178.6
[M+Na-2H]-	198.020626	136.1
[M]+	177.04541142	137.0
[M]-	177.04650858	137.0

Literature stripe

literature stripe

Patent stripe

patents stripe