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: 105
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]+	324.055246	171.0
[M+Na]+	346.037188	179.9
[M-H]-	322.040694	177.1
[M+NH4]+	341.081793	186.5
[M+K]+	362.011128	173.4
[M+H-H2O]+	306.045230	164.8
[M+HCOO]-	368.046171	185.7
[M+CH3COO]-	382.061821	207.7
[M+Na-2H]-	344.022636	173.7
[M]+	323.04742142	176.3
[M]-	323.04851858	176.3

Literature stripe

literature stripe

Patent stripe

patents stripe