CID 169501809

9-hydroxyclozapine-sulfate

Structural Information

Molecular Formula

C₁₈H₁₉ClN₄O₄S

SMILES

CN1CCN(CC1)C2=NC3=C(C=CC(=C3OS(=O)(=O)O)Cl)NC4=CC=CC=C42

InChI

InChI=1S/C18H19ClN4O4S/c1-22-8-10-23(11-9-22)18-12-4-2-3-5-14(12)20-15-7-6-13(19)17(16(15)21-18)27-28(24,25)26/h2-7,20H,8-11H2,1H3,(H,24,25,26)

InChIKey

BSETYVFHPLXENY-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 0
Patents: 422.08154 Da
Monoisotopic Mass: -0.2
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]+	423.088816	196.3
[M+Na]+	445.070758	204.9
[M-H]-	421.074264	198.0
[M+NH4]+	440.115363	202.9
[M+K]+	461.044698	203.1
[M+H-H2O]+	405.078800	186.6
[M+HCOO]-	467.079741	196.9
[M+CH3COO]-	481.095391	202.9
[M+Na-2H]-	443.056206	199.4
[M]+	422.08099142	195.3
[M]-	422.08208858	195.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.