CID 20392
2-(methoxycarbonyl)benzoic acid
Structural Information
- Molecular Formula
- C9H8O4
- SMILES
- COC(=O)C1=CC=CC=C1C(=O)O
- InChI
- InChI=1S/C9H8O4/c1-13-9(12)7-5-3-2-4-6(7)8(10)11/h2-5H,1H3,(H,10,11)
- InChIKey
- FNJSWIPFHMKRAT-UHFFFAOYSA-N
- Compound name
- 2-methoxycarbonylbenzoic acid
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 181.04953 | 134.0 |
[M+Na]+ | 203.03147 | 141.9 |
[M-H]- | 179.03497 | 136.8 |
[M+NH4]+ | 198.07607 | 153.3 |
[M+K]+ | 219.00541 | 141.0 |
[M+H-H2O]+ | 163.03951 | 128.6 |
[M+HCOO]- | 225.04045 | 156.4 |
[M+CH3COO]- | 239.05610 | 177.3 |
[M+Na-2H]- | 201.01692 | 138.7 |
[M]+ | 180.04170 | 135.5 |
[M]- | 180.04280 | 135.5 |