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

compound 2d structure
2
Annotation Hits

16
References

90
Patents

326.12982 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.137096 178.2
[M+Na]+ 349.119038 187.2
[M-H]- 325.122544 180.3
[M+NH4]+ 344.163643 188.7
[M+K]+ 365.092978 182.6
[M+H-H2O]+ 309.127080 166.5
[M+HCOO]- 371.128021 185.2
[M+CH3COO]- 385.143671 186.4
[M+Na-2H]- 347.104486 182.8
[M]+ 326.12927142 172.8
[M]- 326.13036858 172.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe