CID 71314701

3-chlorocetirizine

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]+ 389.16264 191.2
[M+Na]+ 411.14458 194.3
[M-H]- 387.14808 195.0
[M+NH4]+ 406.18918 198.9
[M+K]+ 427.11852 188.3
[M+H-H2O]+ 371.15262 180.4
[M+HCOO]- 433.15356 200.1
[M+CH3COO]- 447.16921 215.6
[M+Na-2H]- 409.13003 190.6
[M]+ 388.15481 190.2
[M]- 388.15591 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.