CID 101183
64709-57-5
Structural Information
- Molecular Formula
- C13H13ClN2O3
- SMILES
- C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)NC(=O)CCl
- InChI
- InChI=1S/C13H13ClN2O3/c14-6-12(17)16-11(13(18)19)5-8-7-15-10-4-2-1-3-9(8)10/h1-4,7,11,15H,5-6H2,(H,16,17)(H,18,19)/t11-/m0/s1
- InChIKey
- PGTJUXHMJYBSBW-NSHDSACASA-N
- Compound name
- (2S)-2-[(2-chloroacetyl)amino]-3-(1H-indol-3-yl)propanoic acid
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 281.06874 | 160.5 |
[M+Na]+ | 303.05068 | 167.9 |
[M-H]- | 279.05418 | 161.2 |
[M+NH4]+ | 298.09528 | 176.9 |
[M+K]+ | 319.02462 | 162.6 |
[M+H-H2O]+ | 263.05872 | 154.7 |
[M+HCOO]- | 325.05966 | 176.0 |
[M+CH3COO]- | 339.07531 | 194.4 |
[M+Na-2H]- | 301.03613 | 163.1 |
[M]+ | 280.06091 | 162.3 |
[M]- | 280.06201 | 162.3 |