CID 3033

Diclofenac

Structural Information

Molecular Formula

C₁₄H₁₁Cl₂NO₂

SMILES

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

InChI

InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19)

InChIKey

DCOPUUMXTXDBNB-UHFFFAOYSA-N

Compound name

2-[2-(2,6-dichloroanilino)phenyl]acetic acid

Related CIDs

2D Structure

compound 2d structure

9
Annotation Hits: 12412
References: 99200
Patents: 295.0167 Da
Monoisotopic Mass: 4.4
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]+	296.023976	161.4
[M+Na]+	318.005918	170.6
[M-H]-	294.009424	166.5
[M+NH4]+	313.050523	177.3
[M+K]+	333.979858	163.8
[M+H-H2O]+	278.013960	156.1
[M+HCOO]-	340.014901	175.4
[M+CH3COO]-	354.030551	200.2
[M+Na-2H]-	315.991366	164.8
[M]+	295.01615142	164.3
[M]-	295.01724858	164.3

Literature stripe

literature stripe

Patent stripe

patents stripe