CID 135409468

N-desmethylclozapine

Structural Information

Molecular Formula
C17H17ClN4
SMILES
C1CN(CCN1)C2=NC3=C(C=CC(=C3)Cl)NC4=CC=CC=C42
InChI
InChI=1S/C17H17ClN4/c18-12-5-6-15-16(11-12)21-17(22-9-7-19-8-10-22)13-3-1-2-4-14(13)20-15/h1-6,11,19-20H,7-10H2
InChIKey
JNNOSTQEZICQQP-UHFFFAOYSA-N
Compound name
3-chloro-6-piperazin-1-yl-11H-benzo[b][1,4]benzodiazepine
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

323
References

1533
Patents

312.11417 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.12145 173.6
[M+Na]+ 335.10339 187.5
[M+NH4]+ 330.14799 181.3
[M+K]+ 351.07733 179.8
[M-H]- 311.10689 176.6
[M+Na-2H]- 333.08884 180.1
[M]+ 312.11362 176.8
[M]- 312.11472 176.8
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