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
4
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 194.4
[M+Na]+ 427.13952 208.7
[M+NH4]+ 422.18412 202.3
[M+K]+ 443.11346 201.1
[M-H]- 403.14302 199.1
[M+Na-2H]- 425.12497 202.7
[M]+ 404.14975 198.1
[M]- 404.15085 198.1
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.