CID 3068851

Deschlorocetirizine

Structural Information

Molecular Formula
C21H26N2O3
SMILES
C1CN(CCN1CCOCC(=O)O)C(C2=CC=CC=C2)C3=CC=CC=C3
InChI
InChI=1S/C21H26N2O3/c24-20(25)17-26-16-15-22-11-13-23(14-12-22)21(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-10,21H,11-17H2,(H,24,25)
InChIKey
PCSREFRBRMMIHJ-UHFFFAOYSA-N
Compound name
2-[2-(4-benzhydrylpiperazin-1-yl)ethoxy]acetic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

50
Patents

354.19434 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.201616 186.1
[M+Na]+ 377.183558 187.4
[M-H]- 353.187064 189.6
[M+NH4]+ 372.228163 193.8
[M+K]+ 393.157498 182.8
[M+H-H2O]+ 337.191600 174.6
[M+HCOO]- 399.192541 199.5
[M+CH3COO]- 413.208191 210.9
[M+Na-2H]- 375.169006 186.5
[M]+ 354.19379142 182.2
[M]- 354.19488858 182.2
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