CID 519102

Diclofenac methyl ester

Structural Information

Molecular Formula

C₁₅H₁₃Cl₂NO₂

SMILES

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

InChI

InChI=1S/C15H13Cl2NO2/c1-20-14(19)9-10-5-2-3-8-13(10)18-15-11(16)6-4-7-12(15)17/h2-8,18H,9H2,1H3

InChIKey

VETACGBDFVVKGZ-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 3
References: 74
Patents: 309.03235 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]+	310.039626	166.4
[M+Na]+	332.021568	175.7
[M-H]-	308.025074	172.7
[M+NH4]+	327.066173	182.5
[M+K]+	347.995508	169.5
[M+H-H2O]+	292.029610	160.4
[M+HCOO]-	354.030551	181.5
[M+CH3COO]-	368.046201	204.8
[M+Na-2H]-	330.007016	169.6
[M]+	309.03180142	171.4
[M]-	309.03289858	171.4

Literature stripe

literature stripe

Patent stripe

patents stripe