CID 5748992
Brn 4515329
Structural Information
- Molecular Formula
- C17H17NO2S
- SMILES
- C[C@@H](C(=O)O)NC1C2=CC=CC=C2CSC3=CC=CC=C13
- InChI
- InChI=1S/C17H17NO2S/c1-11(17(19)20)18-16-13-7-3-2-6-12(13)10-21-15-9-5-4-8-14(15)16/h2-9,11,16,18H,10H2,1H3,(H,19,20)/t11-,16?/m0/s1
- InChIKey
- UTTNNMKDQVGZAU-CHPOKUKFSA-N
- Compound name
- (2S)-2-(6,11-dihydrobenzo[c][1]benzothiepin-11-ylamino)propanoic acid
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 300.10528 | 165.6 |
[M+Na]+ | 322.08722 | 169.7 |
[M-H]- | 298.09072 | 170.2 |
[M+NH4]+ | 317.13182 | 181.1 |
[M+K]+ | 338.06116 | 170.0 |
[M+H-H2O]+ | 282.09526 | 161.0 |
[M+HCOO]- | 344.09620 | 178.4 |
[M+CH3COO]- | 358.11185 | 175.2 |
[M+Na-2H]- | 320.07267 | 168.8 |
[M]+ | 299.09745 | 163.0 |
[M]- | 299.09855 | 163.0 |
Literature stripe
No literature data available for this compound.
Patent stripe
No patent data available for this compound.