CID 44237314
2-oxo-8-methylthiooctanoic acid
Structural Information
- Molecular Formula
- C9H16O3S
- SMILES
- CSCCCCCCC(=O)C(=O)O
- InChI
- InChI=1S/C9H16O3S/c1-13-7-5-3-2-4-6-8(10)9(11)12/h2-7H2,1H3,(H,11,12)
- InChIKey
- QDZNKMGEHAHOTA-UHFFFAOYSA-N
- Compound name
- 8-methylsulfanyl-2-oxooctanoic acid
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 205.08930 | 146.6 |
[M+Na]+ | 227.07124 | 151.9 |
[M-H]- | 203.07474 | 145.0 |
[M+NH4]+ | 222.11584 | 165.2 |
[M+K]+ | 243.04518 | 149.9 |
[M+H-H2O]+ | 187.07928 | 141.2 |
[M+HCOO]- | 249.08022 | 161.4 |
[M+CH3COO]- | 263.09587 | 183.2 |
[M+Na-2H]- | 225.05669 | 145.9 |
[M]+ | 204.08147 | 150.8 |
[M]- | 204.08257 | 150.8 |