CID 12310482
109129-68-2
Structural Information
- Molecular Formula
- C13H11NS
- SMILES
- C1C2=CC=CC=C2SC3=CC=CC=C3N1
- InChI
- InChI=1S/C13H11NS/c1-3-7-12-10(5-1)9-14-11-6-2-4-8-13(11)15-12/h1-8,14H,9H2
- InChIKey
- GNDBCHFUHBNJPI-UHFFFAOYSA-N
- Compound name
- 5,6-dihydrobenzo[b][1,4]benzothiazepine
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 214.06850 | 143.1 |
[M+Na]+ | 236.05044 | 150.1 |
[M-H]- | 212.05394 | 146.9 |
[M+NH4]+ | 231.09504 | 161.3 |
[M+K]+ | 252.02438 | 148.6 |
[M+H-H2O]+ | 196.05848 | 138.4 |
[M+HCOO]- | 258.05942 | 156.7 |
[M+CH3COO]- | 272.07507 | 154.6 |
[M+Na-2H]- | 234.03589 | 150.0 |
[M]+ | 213.06067 | 139.1 |
[M]- | 213.06177 | 139.1 |