CID 123742
100845-83-8
Structural Information
- Molecular Formula
- C13H17NO3S
- SMILES
- C1=CC=C(C=C1)CC(CS)C(=O)NCCC(=O)O
- InChI
- InChI=1S/C13H17NO3S/c15-12(16)6-7-14-13(17)11(9-18)8-10-4-2-1-3-5-10/h1-5,11,18H,6-9H2,(H,14,17)(H,15,16)
- InChIKey
- ZCTDTVUDURCGFX-UHFFFAOYSA-N
- Compound name
- 3-[(2-benzyl-3-sulfanylpropanoyl)amino]propanoic acid
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 268.10021 | 161.9 |
[M+Na]+ | 290.08215 | 165.7 |
[M-H]- | 266.08565 | 163.3 |
[M+NH4]+ | 285.12675 | 177.2 |
[M+K]+ | 306.05609 | 162.6 |
[M+H-H2O]+ | 250.09019 | 154.9 |
[M+HCOO]- | 312.09113 | 177.1 |
[M+CH3COO]- | 326.10678 | 195.7 |
[M+Na-2H]- | 288.06760 | 161.4 |
[M]+ | 267.09238 | 163.5 |
[M]- | 267.09348 | 163.5 |