CID 1133

Mercaptoacetic acid

Structural Information

Molecular Formula
C2H4O2S
SMILES
C(C(=O)O)S
InChI
InChI=1S/C2H4O2S/c3-2(4)1-5/h5H,1H2,(H,3,4)
InChIKey
CWERGRDVMFNCDR-UHFFFAOYSA-N
Compound name
2-sulfanylacetic acid
Related CIDs

2D Structure

compound 2d structure
9
Annotation Hits

1316
References

175859
Patents

91.9932 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 93.000476 112.9
[M+Na]+ 114.982418 121.3
[M-H]- 90.985924 112.6
[M+NH4]+ 110.027023 136.2
[M+K]+ 130.956358 120.8
[M+H-H2O]+ 74.990460 109.0
[M+HCOO]- 136.991401 130.5
[M+CH3COO]- 151.007051 160.2
[M+Na-2H]- 112.967866 116.7
[M]+ 91.99265142 114.3
[M]- 91.99374858 114.3
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