CID 98

3-mercaptopyruvic acid

Structural Information

Molecular Formula
C3H4O3S
SMILES
C(C(=O)C(=O)O)S
InChI
InChI=1S/C3H4O3S/c4-2(1-7)3(5)6/h7H,1H2,(H,5,6)
InChIKey
OJOLFAIGOXZBCI-UHFFFAOYSA-N
Compound name
2-oxo-3-sulfanylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

100
References

914
Patents

119.98811 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 120.99539 119.6
[M+Na]+ 142.97733 127.4
[M-H]- 118.98083 119.2
[M+NH4]+ 138.02193 141.5
[M+K]+ 158.95127 127.0
[M+H-H2O]+ 102.98537 115.4
[M+HCOO]- 164.98631 136.3
[M+CH3COO]- 179.00196 165.1
[M+Na-2H]- 140.96278 121.8
[M]+ 119.98756 121.5
[M]- 119.98866 121.5
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