CID 136961848

Clozapine metabolite m4

Structural Information

Molecular Formula

C₁₅H₁₅ClN₄

SMILES

C1=CC=C2C(=C1)C(=NCCN)NC3=C(N2)C=CC(=C3)Cl

InChI

InChI=1S/C15H15ClN4/c16-10-5-6-13-14(9-10)20-15(18-8-7-17)11-3-1-2-4-12(11)19-13/h1-6,9,19H,7-8,17H2,(H,18,20)

InChIKey

WNEOPUAIBRLQMV-UHFFFAOYSA-N

Compound name

2-[(3-chloro-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-ylidene)amino]ethanamine

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 1
Patents: 286.0985 Da
Monoisotopic Mass: 2.2
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]+	287.105776	164.3
[M+Na]+	309.087718	172.8
[M-H]-	285.091224	166.3
[M+NH4]+	304.132323	178.6
[M+K]+	325.061658	169.5
[M+H-H2O]+	269.095760	156.4
[M+HCOO]-	331.096701	178.1
[M+CH3COO]-	345.112351	174.1
[M+Na-2H]-	307.073166	171.3
[M]+	286.09795142	159.2
[M]-	286.09904858	159.2

Literature stripe

literature stripe

Patent stripe

patents stripe