CID 16776242
13735-04-1
Structural Information
- Molecular Formula
- C9H9BrO2S
- SMILES
- C1=CC(=CC=C1SCCC(=O)O)Br
- InChI
- InChI=1S/C9H9BrO2S/c10-7-1-3-8(4-2-7)13-6-5-9(11)12/h1-4H,5-6H2,(H,11,12)
- InChIKey
- CGKAMPCZJIBUGT-UHFFFAOYSA-N
- Compound name
- 3-(4-bromophenyl)sulfanylpropanoic acid
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 260.95793 | 135.6 |
[M+Na]+ | 282.93987 | 138.3 |
[M+NH4]+ | 277.98447 | 140.6 |
[M+K]+ | 298.91381 | 137.4 |
[M-H]- | 258.94337 | 135.9 |
[M+Na-2H]- | 280.92532 | 139.0 |
[M]+ | 259.95010 | 135.3 |
[M]- | 259.95120 | 135.3 |