CID 121922

17795-27-6

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

5647
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

literature stripe

Patent stripe

patents stripe