PubChemLite - Aripiprazole n1-oxide (C23H27Cl2N3O3)

Structural Information

Molecular Formula

SMILES

C1CC(=O)NC2=C1C=CC(=C2)OCCCC[N+]3(CCN(CC3)C4=C(C(=CC=C4)Cl)Cl)[O-]

InChI

InChI=1S/C23H27Cl2N3O3/c24-19-4-3-5-21(23(19)25)27-10-13-28(30,14-11-27)12-1-2-15-31-18-8-6-17-7-9-22(29)26-20(17)16-18/h3-6,8,16H,1-2,7,9-15H2,(H,26,29)

InChIKey

ZNYNDJDSFMRJPS-UHFFFAOYSA-N

Compound name

7-[4-[4-(2,3-dichlorophenyl)-1-oxidopiperazin-1-ium-1-yl]butoxy]-3,4-dihydro-1H-quinolin-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]+	464.15022	209.5
[M+Na]+	486.13216	213.1
[M-H]-	462.13566	210.2
[M+NH4]+	481.17676	215.4
[M+K]+	502.10610	200.1
[M+H-H2O]+	446.14020	202.1
[M+HCOO]-	508.14114	208.5
[M+CH3COO]-	522.15679	218.3
[M+Na-2H]-	484.11761	210.5
[M]+	463.14239	204.8
[M]-	463.14349	204.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

464.15022

209.5

[M+Na]+

486.13216

213.1

[M-H]-

462.13566

210.2

[M+NH4]+

481.17676

215.4

[M+K]+

502.10610

200.1

[M+H-H2O]+

446.14020

202.1

[M+HCOO]-

508.14114

208.5

[M+CH3COO]-

522.15679

218.3

[M+Na-2H]-

484.11761

210.5

[M]+

463.14239

204.8

[M]-

463.14349

204.8

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

Aripiprazole n1-oxide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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