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

1
Annotation Hits: 3
References: 61
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]+	310.03963	167.0
[M+Na]+	332.02157	182.7
[M+NH4]+	327.06617	175.8
[M+K]+	347.99551	173.8
[M-H]-	308.02507	171.9
[M+Na-2H]-	330.00702	176.0
[M]+	309.03180	171.3
[M]-	309.03290	171.3

Literature stripe

literature stripe

Patent stripe

patents stripe