Hydroxydomperidone (m4) (C22H24ClN5O3)

Structural Information

Molecular Formula

SMILES

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

InChI

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

InChIKey

OULGWUPZXNYBGG-UHFFFAOYSA-N

Compound name

3-[3-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propyl]-5-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]+	442.164046	204.7
[M+Na]+	464.145988	215.5
[M-H]-	440.149494	207.5
[M+NH4]+	459.190593	211.8
[M+K]+	480.119928	205.4
[M+H-H2O]+	424.154030	194.2
[M+HCOO]-	486.154971	211.9
[M+CH3COO]-	500.170621	211.9
[M+Na-2H]-	462.131436	202.3
[M]+	441.15622142	206.5
[M]-	441.15731858	206.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

442.164046

204.7

[M+Na]+

464.145988

215.5

[M-H]-

440.149494

207.5

[M+NH4]+

459.190593

211.8

[M+K]+

480.119928

205.4

[M+H-H2O]+

424.154030

194.2

[M+HCOO]-

486.154971

211.9

[M+CH3COO]-

500.170621

211.9

[M+Na-2H]-

462.131436

202.3

[M]+

441.15622142

206.5

[M]-

441.15731858

206.5

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

Hydroxydomperidone (m4)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe