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

8
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

No patent data available for this compound.