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
6
Annotation Hits

328
References

1553
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 173.0
[M+Na]+ 335.10339 181.2
[M-H]- 311.10689 173.7
[M+NH4]+ 330.14799 183.1
[M+K]+ 351.07733 176.1
[M+H-H2O]+ 295.11143 161.7
[M+HCOO]- 357.11237 179.0
[M+CH3COO]- 371.12802 180.7
[M+Na-2H]- 333.08884 178.6
[M]+ 312.11362 165.4
[M]- 312.11472 165.4
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.