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: 38
Patents: 354.19434 Da
Monoisotopic Mass: 1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	355.20162	186.1
[M+Na]+	377.18356	187.4
[M-H]-	353.18706	189.6
[M+NH4]+	372.22816	193.8
[M+K]+	393.15750	182.8
[M+H-H2O]+	337.19160	174.6
[M+HCOO]-	399.19254	199.5
[M+CH3COO]-	413.20819	210.9
[M+Na-2H]-	375.16901	186.5
[M]+	354.19379	182.2
[M]-	354.19489	182.2

Literature stripe

literature stripe

Patent stripe

patents stripe