CID 166624733

3',4'-hydroxydiclofenac

Structural Information

Molecular Formula

C₁₄H₁₁Cl₂NO₄

SMILES

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

InChI

InChI=1S/C14H11Cl2NO4/c15-8-6-10(18)14(21)12(16)13(8)17-9-4-2-1-3-7(9)5-11(19)20/h1-4,6,17-18,21H,5H2,(H,19,20)

InChIKey

WCLLGWABZKZLLL-UHFFFAOYSA-N

Compound name

2-[2-(2,6-dichloro-3,4-dihydroxyanilino)phenyl]acetic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 0
Patents: 327.0065 Da
Monoisotopic Mass: 3.3
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]+	328.013776	165.9
[M+Na]+	349.995718	175.7
[M-H]-	325.999224	169.2
[M+NH4]+	345.040323	179.6
[M+K]+	365.969658	169.0
[M+H-H2O]+	310.003760	161.4
[M+HCOO]-	372.004701	177.4
[M+CH3COO]-	386.020351	202.5
[M+Na-2H]-	347.981166	167.3
[M]+	327.00595142	168.9
[M]-	327.00704858	168.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.