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
4
Annotation Hits

175
References

5613
Patents

177.04596 Da
Monoisotopic Mass

-3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 178.05324 137.3
[M+Na]+ 200.03518 142.9
[M-H]- 176.03868 135.6
[M+NH4]+ 195.07978 156.1
[M+K]+ 216.00912 140.9
[M+H-H2O]+ 160.04322 131.9
[M+HCOO]- 222.04416 152.4
[M+CH3COO]- 236.05981 178.6
[M+Na-2H]- 198.02063 136.1
[M]+ 177.04541 137.0
[M]- 177.04651 137.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.