CID 10065052

5,n-dihydroxy diclofenac

Structural Information

Molecular Formula

C₁₄H₁₁Cl₂NO₄

SMILES

C1=CC(=C(C(=C1)Cl)N(C2=C(C=C(C=C2)O)CC(=O)O)O)Cl

InChI

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

InChIKey

KPXTUWFWKOJDLM-UHFFFAOYSA-N

Compound name

2-[2-(2,6-dichloro-N-hydroxyanilino)-5-hydroxyphenyl]acetic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 0
Patents: 327.0065 Da
Monoisotopic Mass: 3.5
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	165.2
[M+Na]+	349.995718	174.3
[M-H]-	325.999224	169.6
[M+NH4]+	345.040323	179.2
[M+K]+	365.969658	168.8
[M+H-H2O]+	310.003760	160.3
[M+HCOO]-	372.004701	177.3
[M+CH3COO]-	386.020351	204.4
[M+Na-2H]-	347.981166	166.7
[M]+	327.00595142	169.1
[M]-	327.00704858	169.1

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.