CID 101997600

N-desmethylclozapine-7-hydroxy-sulfate

Structural Information

Molecular Formula

C₁₇H₁₇ClN₄O₄S

SMILES

C1CN(CCN1)C2=NC3=CC(=C(C=C3NC4=CC=CC=C42)OS(=O)(=O)O)Cl

InChI

InChI=1S/C17H17ClN4O4S/c18-12-9-14-15(10-16(12)26-27(23,24)25)20-13-4-2-1-3-11(13)17(21-14)22-7-5-19-6-8-22/h1-4,9-10,19-20H,5-8H2,(H,23,24,25)

InChIKey

UHLPXNHIFWZPCR-UHFFFAOYSA-N

Compound name

(3-chloro-6-piperazin-1-yl-11H-benzo[b][1,4]benzodiazepin-2-yl) hydrogen sulfate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 0
Patents: 408.06592 Da
Monoisotopic Mass: -0.6
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]+	409.073196	191.0
[M+Na]+	431.055138	198.9
[M-H]-	407.058644	191.4
[M+NH4]+	426.099743	197.3
[M+K]+	447.029078	196.5
[M+H-H2O]+	391.063180	181.8
[M+HCOO]-	453.064121	190.7
[M+CH3COO]-	467.079771	197.3
[M+Na-2H]-	429.040586	195.1
[M]+	408.06537142	187.8
[M]-	408.06646858	187.8

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.