CID 137311
Kc 5944
Structural Information
- Molecular Formula
- C17H19N3S
- SMILES
- CN1CCN2C(C1)CN=C(C3=CC=CC=C32)C4=CC=CS4
- InChI
- InChI=1S/C17H19N3S/c1-19-8-9-20-13(12-19)11-18-17(16-7-4-10-21-16)14-5-2-3-6-15(14)20/h2-7,10,13H,8-9,11-12H2,1H3
- InChIKey
- XQBGBAIMRUCERS-UHFFFAOYSA-N
- Compound name
- 3-methyl-7-thiophen-2-yl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a][1,4]benzodiazepine
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 298.13725 | 170.5 |
[M+Na]+ | 320.11919 | 178.0 |
[M-H]- | 296.12269 | 175.9 |
[M+NH4]+ | 315.16379 | 185.4 |
[M+K]+ | 336.09313 | 175.4 |
[M+H-H2O]+ | 280.12723 | 161.9 |
[M+HCOO]- | 342.12817 | 181.2 |
[M+CH3COO]- | 356.14382 | 180.2 |
[M+Na-2H]- | 318.10464 | 171.2 |
[M]+ | 297.12942 | 166.9 |
[M]- | 297.13052 | 166.9 |