CID 9844843

Cetirizine ethyl ester

Structural Information

Molecular Formula

C₂₃H₂₉ClN₂O₃

SMILES

CCOC(=O)COCCN1CCN(CC1)C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl

InChI

InChI=1S/C23H29ClN2O3/c1-2-29-22(27)18-28-17-16-25-12-14-26(15-13-25)23(19-6-4-3-5-7-19)20-8-10-21(24)11-9-20/h3-11,23H,2,12-18H2,1H3

InChIKey

ASHQTVRYHSZGQY-UHFFFAOYSA-N

Compound name

ethyl 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 15
Patents: 416.18668 Da
Monoisotopic Mass: 4.7
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]+	417.193956	200.6
[M+Na]+	439.175898	203.3
[M-H]-	415.179404	205.3
[M+NH4]+	434.220503	207.8
[M+K]+	455.149838	197.6
[M+H-H2O]+	399.183940	188.9
[M+HCOO]-	461.184881	210.2
[M+CH3COO]-	475.200531	223.1
[M+Na-2H]-	437.161346	199.2
[M]+	416.18613142	201.9
[M]-	416.18722858	201.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe