Domperidone (C22H24ClN5O2)

Structural Information

Molecular Formula

SMILES

C1CN(CCC1N2C3=C(C=C(C=C3)Cl)NC2=O)CCCN4C5=CC=CC=C5NC4=O

InChI

InChI=1S/C22H24ClN5O2/c23-15-6-7-20-18(14-15)25-22(30)28(20)16-8-12-26(13-9-16)10-3-11-27-19-5-2-1-4-17(19)24-21(27)29/h1-2,4-7,14,16H,3,8-13H2,(H,24,29)(H,25,30)

InChIKey

FGXWKSZFVQUSTL-UHFFFAOYSA-N

Compound name

6-chloro-3-[1-[3-(2-oxo-3H-benzimidazol-1-yl)propyl]piperidin-4-yl]-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]+	426.169146	201.9
[M+Na]+	448.151088	212.7
[M-H]-	424.154594	205.4
[M+NH4]+	443.195693	210.1
[M+K]+	464.125028	202.3
[M+H-H2O]+	408.159130	190.6
[M+HCOO]-	470.160071	210.4
[M+CH3COO]-	484.175721	209.5
[M+Na-2H]-	446.136536	200.2
[M]+	425.16132142	203.5
[M]-	425.16241858	203.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

426.169146

201.9

[M+Na]+

448.151088

212.7

[M-H]-

424.154594

205.4

[M+NH4]+

443.195693

210.1

[M+K]+

464.125028

202.3

[M+H-H2O]+

408.159130

190.6

[M+HCOO]-

470.160071

210.4

[M+CH3COO]-

484.175721

209.5

[M+Na-2H]-

446.136536

200.2

[M]+

425.16132142

203.5

[M]-

425.16241858

203.5

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

Domperidone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe