CID 21752196
3-phenylpropane-1-sulfonic acid
Structural Information
- Molecular Formula
- C9H12O3S
- SMILES
- C1=CC=C(C=C1)CCCS(=O)(=O)O
- InChI
- InChI=1S/C9H12O3S/c10-13(11,12)8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,10,11,12)
- InChIKey
- FERGWWFGBNJVCP-UHFFFAOYSA-N
- Compound name
- 3-phenylpropane-1-sulfonic acid
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 201.05800 | 140.9 |
[M+Na]+ | 223.03994 | 148.7 |
[M-H]- | 199.04344 | 143.4 |
[M+NH4]+ | 218.08454 | 159.9 |
[M+K]+ | 239.01388 | 145.5 |
[M+H-H2O]+ | 183.04798 | 135.5 |
[M+HCOO]- | 245.04892 | 158.2 |
[M+CH3COO]- | 259.06457 | 177.3 |
[M+Na-2H]- | 221.02539 | 146.0 |
[M]+ | 200.05017 | 143.5 |
[M]- | 200.05127 | 143.5 |