CID 45038602

Cetirizine n-oxide

Structural Information

Molecular Formula
C21H25ClN2O4
SMILES
C1C[N+](CCN1C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl)(CCOCC(=O)O)[O-]
InChI
InChI=1S/C21H25ClN2O4/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)23-10-12-24(27,13-11-23)14-15-28-16-20(25)26/h1-9,21H,10-16H2,(H,25,26)
InChIKey
IVDOUUOLLFEMJQ-UHFFFAOYSA-N
Compound name
2-[2-[4-[(4-chlorophenyl)-phenylmethyl]-1-oxidopiperazin-1-ium-1-yl]ethoxy]acetic acid
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

1
References

5
Patents

404.1503 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.15758 193.8
[M+Na]+ 427.13952 196.0
[M-H]- 403.14302 196.2
[M+NH4]+ 422.18412 201.7
[M+K]+ 443.11346 185.5
[M+H-H2O]+ 387.14756 188.3
[M+HCOO]- 449.14850 201.7
[M+CH3COO]- 463.16415 207.0
[M+Na-2H]- 425.12497 196.0
[M]+ 404.14975 190.0
[M]- 404.15085 190.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe