CID 71771

Aceclofenac

Structural Information

Molecular Formula

C₁₆H₁₃Cl₂NO₄

SMILES

C1=CC=C(C(=C1)CC(=O)OCC(=O)O)NC2=C(C=CC=C2Cl)Cl

InChI

InChI=1S/C16H13Cl2NO4/c17-11-5-3-6-12(18)16(11)19-13-7-2-1-4-10(13)8-15(22)23-9-14(20)21/h1-7,19H,8-9H2,(H,20,21)

InChIKey

MNIPYSSQXLZQLJ-UHFFFAOYSA-N

Compound name

2-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxyacetic acid

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 462
References: 17812
Patents: 353.02216 Da
Monoisotopic Mass: 4.3
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]+	354.02944	174.0
[M+Na]+	376.01138	182.2
[M-H]-	352.01488	179.1
[M+NH4]+	371.05598	187.4
[M+K]+	391.98532	176.3
[M+H-H2O]+	336.01942	168.2
[M+HCOO]-	398.02036	187.1
[M+CH3COO]-	412.03601	209.7
[M+Na-2H]-	373.99683	175.6
[M]+	353.02161	179.3
[M]-	353.02271	179.3

Literature stripe

literature stripe

Patent stripe

patents stripe