CID 80218
Butanoic acid, 2,2-dichloro-3-oxo-, methyl ester
Structural Information
- Molecular Formula
- C5H6Cl2O3
- SMILES
- CC(=O)C(C(=O)OC)(Cl)Cl
- InChI
- InChI=1S/C5H6Cl2O3/c1-3(8)5(6,7)4(9)10-2/h1-2H3
- InChIKey
- ACSFRJMUABMPHG-UHFFFAOYSA-N
- Compound name
- methyl 2,2-dichloro-3-oxobutanoate
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 184.97668 | 129.1 |
[M+Na]+ | 206.95862 | 138.6 |
[M-H]- | 182.96212 | 129.8 |
[M+NH4]+ | 202.00322 | 150.4 |
[M+K]+ | 222.93256 | 136.2 |
[M+H-H2O]+ | 166.96666 | 127.5 |
[M+HCOO]- | 228.96760 | 141.6 |
[M+CH3COO]- | 242.98325 | 178.3 |
[M+Na-2H]- | 204.94407 | 134.3 |
[M]+ | 183.96885 | 134.0 |
[M]- | 183.96995 | 134.0 |