CID 16104
Isoclozapine
Structural Information
- Molecular Formula
- C18H19ClN4
- SMILES
- CN1CCN(CC1)C2=NC3=CC=CC=C3NC4=C2C=C(C=C4)Cl
- InChI
- InChI=1S/C18H19ClN4/c1-22-8-10-23(11-9-22)18-14-12-13(19)6-7-15(14)20-16-4-2-3-5-17(16)21-18/h2-7,12,20H,8-11H2,1H3
- InChIKey
- APOMSSAGEAOUGO-UHFFFAOYSA-N
- Compound name
- 8-chloro-6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepine
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 327.13710 | 178.2 |
[M+Na]+ | 349.11904 | 187.2 |
[M-H]- | 325.12254 | 180.3 |
[M+NH4]+ | 344.16364 | 188.7 |
[M+K]+ | 365.09298 | 182.6 |
[M+H-H2O]+ | 309.12708 | 166.5 |
[M+HCOO]- | 371.12802 | 185.2 |
[M+CH3COO]- | 385.14367 | 186.4 |
[M+Na-2H]- | 347.10449 | 182.8 |
[M]+ | 326.12927 | 172.8 |
[M]- | 326.13037 | 172.8 |