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	191.2
[M+Na]+	411.14458	194.3
[M-H]-	387.14808	195.0
[M+NH4]+	406.18918	198.9
[M+K]+	427.11852	188.3
[M+H-H2O]+	371.15262	180.4
[M+HCOO]-	433.15356	200.1
[M+CH3COO]-	447.16921	215.6
[M+Na-2H]-	409.13003	190.6
[M]+	388.15481	190.2
[M]-	388.15591	190.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

389.16264

191.2

[M+Na]+

411.14458

194.3

[M-H]-

387.14808

195.0

[M+NH4]+

406.18918

198.9

[M+K]+

427.11852

188.3

[M+H-H2O]+

371.15262

180.4

[M+HCOO]-

433.15356

200.1

[M+CH3COO]-

447.16921

215.6

[M+Na-2H]-

409.13003

190.6

[M]+

388.15481

190.2

[M]-

388.15591

190.2

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

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