CID 5281112

Isoalliin

Structural Information

Molecular Formula
C6H11NO3S
SMILES
C/C=C/S(=O)C[C@@H](C(=O)O)N
InChI
InChI=1S/C6H11NO3S/c1-2-3-11(10)4-5(7)6(8)9/h2-3,5H,4,7H2,1H3,(H,8,9)/b3-2+/t5-,11?/m0/s1
InChIKey
OKYHUOHBRKWCQJ-FTJYXMLISA-N
Compound name
(2R)-2-amino-3-[(E)-prop-1-enyl]sulfinylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

167
References

270
Patents

177.04596 Da
Monoisotopic Mass

-3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 178.05324 137.5
[M+Na]+ 200.03518 143.2
[M-H]- 176.03868 135.8
[M+NH4]+ 195.07978 156.4
[M+K]+ 216.00912 141.3
[M+H-H2O]+ 160.04322 132.2
[M+HCOO]- 222.04416 152.7
[M+CH3COO]- 236.05981 177.9
[M+Na-2H]- 198.02063 136.3
[M]+ 177.04541 137.2
[M]- 177.04651 137.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe