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]+ 327.13710 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
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.