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: 1569
Patents: 312.11417 Da
Monoisotopic Mass: 2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	313.121446	173.0
[M+Na]+	335.103388	181.2
[M-H]-	311.106894	173.7
[M+NH4]+	330.147993	183.1
[M+K]+	351.077328	176.1
[M+H-H2O]+	295.111430	161.7
[M+HCOO]-	357.112371	179.0
[M+CH3COO]-	371.128021	180.7
[M+Na-2H]-	333.088836	178.6
[M]+	312.11362142	165.4
[M]-	312.11471858	165.4

Literature stripe

literature stripe

Patent stripe

patents stripe