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
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 |