CID 4124553
3-benzylbenzoic acid
Structural Information
- Molecular Formula
- C14H12O2
- SMILES
- C1=CC=C(C=C1)CC2=CC(=CC=C2)C(=O)O
- InChI
- InChI=1S/C14H12O2/c15-14(16)13-8-4-7-12(10-13)9-11-5-2-1-3-6-11/h1-8,10H,9H2,(H,15,16)
- InChIKey
- WHUFYYNKCXXKSU-UHFFFAOYSA-N
- Compound name
- 3-benzylbenzoic acid
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 213.09100 | 146.8 |
[M+Na]+ | 235.07294 | 161.5 |
[M+NH4]+ | 230.11754 | 155.7 |
[M+K]+ | 251.04688 | 153.9 |
[M-H]- | 211.07644 | 151.1 |
[M+Na-2H]- | 233.05839 | 156.5 |
[M]+ | 212.08317 | 150.2 |
[M]- | 212.08427 | 150.2 |
Literature stripe
No literature data available for this compound.