CID 71314701

Cetirizine 3-chloro impurity dihydrochloride

Structural Information

Molecular Formula
C21H25ClN2O3
SMILES
C1CN(CCN1CCOCC(=O)O)C(C2=CC=CC=C2)C3=CC(=CC=C3)Cl
InChI
InChI=1S/C21H25ClN2O3/c22-19-8-4-7-18(15-19)21(17-5-2-1-3-6-17)24-11-9-23(10-12-24)13-14-27-16-20(25)26/h1-8,15,21H,9-14,16H2,(H,25,26)
InChIKey
KIDBOSZFDKRHNX-UHFFFAOYSA-N
Compound name
2-[2-[4-[(3-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

388.15536 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.162636 191.2
[M+Na]+ 411.144578 194.3
[M-H]- 387.148084 195.0
[M+NH4]+ 406.189183 198.9
[M+K]+ 427.118518 188.3
[M+H-H2O]+ 371.152620 180.4
[M+HCOO]- 433.153561 200.1
[M+CH3COO]- 447.169211 215.6
[M+Na-2H]- 409.130026 190.6
[M]+ 388.15481142 190.2
[M]- 388.15590858 190.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.