CID 2760067
728918-92-1
Structural Information
- Molecular Formula
- C14H12O2S
- SMILES
- CSC1=CC=C(C=C1)C2=CC(=CC=C2)C(=O)O
- InChI
- InChI=1S/C14H12O2S/c1-17-13-7-5-10(6-8-13)11-3-2-4-12(9-11)14(15)16/h2-9H,1H3,(H,15,16)
- InChIKey
- BJBNXCLQJHPZDB-UHFFFAOYSA-N
- Compound name
- 3-(4-methylsulfanylphenyl)benzoic acid
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 245.06308 | 152.6 |
[M+Na]+ | 267.04502 | 166.9 |
[M+NH4]+ | 262.08962 | 161.7 |
[M+K]+ | 283.01896 | 157.6 |
[M-H]- | 243.04852 | 157.1 |
[M+Na-2H]- | 265.03047 | 161.2 |
[M]+ | 244.05525 | 156.5 |
[M]- | 244.05635 | 156.5 |