PubChemLite - Cetirizine (C21H25ClN2O3)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1CCOCC(=O)O)C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl

InChI

InChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26)

InChIKey

ZKLPARSLTMPFCP-UHFFFAOYSA-N

Compound name

2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetic acid

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]+	389.16264	192.7
[M+Na]+	411.14458	205.9
[M+NH4]+	406.18918	199.2
[M+K]+	427.11852	198.1
[M-H]-	387.14808	196.7
[M+Na-2H]-	409.13003	200.0
[M]+	388.15481	195.9
[M]-	388.15591	195.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

389.16264

192.7

[M+Na]+

411.14458

205.9

[M+NH4]+

406.18918

199.2

[M+K]+

427.11852

198.1

[M-H]-

387.14808

196.7

[M+Na-2H]-

409.13003

200.0

[M]+

388.15481

195.9

[M]-

388.15591

195.9

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

Cetirizine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe