CID 10176891
76932-17-7
Structural Information
- Molecular Formula
- C11H12O3S
- SMILES
- CC(=O)S[C@@H](CC1=CC=CC=C1)C(=O)O
- InChI
- InChI=1S/C11H12O3S/c1-8(12)15-10(11(13)14)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,13,14)/t10-/m0/s1
- InChIKey
- UOVSNFYJYANSNI-JTQLQIEISA-N
- Compound name
- (2S)-2-acetylsulfanyl-3-phenylpropanoic acid
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 225.05800 | 148.9 |
[M+Na]+ | 247.03994 | 154.6 |
[M-H]- | 223.04344 | 150.9 |
[M+NH4]+ | 242.08454 | 166.5 |
[M+K]+ | 263.01388 | 152.1 |
[M+H-H2O]+ | 207.04798 | 142.9 |
[M+HCOO]- | 269.04892 | 163.9 |
[M+CH3COO]- | 283.06457 | 184.8 |
[M+Na-2H]- | 245.02539 | 148.9 |
[M]+ | 224.05017 | 150.7 |
[M]- | 224.05127 | 150.7 |