Cetirizine

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Systematic / IUPAC Name: 2-(2-{4-[(4-chlorophenyl)phenylmethyl]piperazin-1-yl}ethoxy)acetic acid

ID: Reference1007

Other Names: Benaday;
Cetirizin;
Cetryn;
Setir;
Ziptek ; more

Formula: C21H25ClN2O3

Class: Therapeutics/Prescription Drugs

Spectral Data

Cetirizine mass spectral data can be found in a separate interface. The data are manually curated and of the highest quality.

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Available MS Data

Used Instruments LTQ Orbitrap XL; Q Exactive Plus Orbitrap
No. of Spectral Trees 2
No. of Spectra 113
Tandem Spectra MS1, MS2
Ionization Methods ESI
Analyzers FT
Last Modification 10/14/2016 10:37:20 AM
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Identificators

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)
InChI Key ZKLPARSLTMPFCP-UHFFFAOYSA-N
Canonical SMILES C1CN(CCN1CCOCC(=O)O)C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl
CAS 83881510
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Other Names Benaday;
Cetirizin;
Cetryn;
Setir;
Ziptek;
Zyrtec;
Acetic acid, (2-{4-[(4-chlorophenyl)phenylmethyl]-1-piperazinyl}ethoxy)-

In Other Databases

HMDb HMDB05032
Wikipedia Cetirizine
ChEBI CHEBI:3561
DrugBank APRD00630
KEGG C07778; D07662
ChemIDPlus 083881510; 083881509
ChemSpider 2577
PubChem 2678
ChEMBL CHEMBL1000