CID 11381728

Diclofenac ethyl ester

Structural Information

Molecular Formula

C₁₆H₁₅Cl₂NO₂

SMILES

CCOC(=O)CC1=CC=CC=C1NC2=C(C=CC=C2Cl)Cl

InChI

InChI=1S/C16H15Cl2NO2/c1-2-21-15(20)10-11-6-3-4-9-14(11)19-16-12(17)7-5-8-13(16)18/h3-9,19H,2,10H2,1H3

InChIKey

YPBCAMNSNFVYQL-UHFFFAOYSA-N

Compound name

ethyl 2-[2-(2,6-dichloroanilino)phenyl]acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 158
Patents: 323.04797 Da
Monoisotopic Mass: 5.1
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]+	324.05525	171.6
[M+Na]+	346.03719	187.1
[M+NH4]+	341.08179	180.2
[M+K]+	362.01113	177.9
[M-H]-	322.04069	176.4
[M+Na-2H]-	344.02264	180.3
[M]+	323.04742	175.9
[M]-	323.04852	175.9

Literature stripe

literature stripe

Patent stripe

patents stripe