PubChemLite - 5-hydroxydomperidone (C22H24ClN5O3)

Structural Information

Molecular Formula

SMILES

C1CN(CCC1N2C3=C(C=C(C=C3)Cl)NC2=O)CCCN4C5=C(C=C(C=C5)O)NC4=O

InChI

InChI=1S/C22H24ClN5O3/c23-14-2-4-20-17(12-14)25-22(31)28(20)15-6-10-26(11-7-15)8-1-9-27-19-5-3-16(29)13-18(19)24-21(27)30/h2-5,12-13,15,29H,1,6-11H2,(H,24,30)(H,25,31)

InChIKey

SWKZXSSZKVNAJG-UHFFFAOYSA-N

Compound name

3-[3-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propyl]-6-hydroxy-1H-benzimidazol-2-one

Related CIDs

2D Structure

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]+	442.16405	204.8
[M+Na]+	464.14599	220.2
[M+NH4]+	459.19059	209.9
[M+K]+	480.11993	216.3
[M-H]-	440.14949	207.1
[M+Na-2H]-	462.13144	209.1
[M]+	441.15622	207.7
[M]-	441.15732	207.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

442.16405

204.8

[M+Na]+

464.14599

220.2

[M+NH4]+

459.19059

209.9

[M+K]+

480.11993

216.3

[M-H]-

440.14949

207.1

[M+Na-2H]-

462.13144

209.1

[M]+

441.15622

207.7

[M]-

441.15732

207.7

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

5-hydroxydomperidone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe