CID 3052566

5-hydroxydiclofenac

Structural Information

Molecular Formula

C₁₄H₁₁Cl₂NO₃

SMILES

C1=CC(=C(C(=C1)Cl)NC2=C(C=C(C=C2)O)CC(=O)O)Cl

InChI

InChI=1S/C14H11Cl2NO3/c15-10-2-1-3-11(16)14(10)17-12-5-4-9(18)6-8(12)7-13(19)20/h1-6,17-18H,7H2,(H,19,20)

InChIKey

VNQURRWYKFZKJZ-UHFFFAOYSA-N

Compound name

2-[2-(2,6-dichloroanilino)-5-hydroxyphenyl]acetic acid

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 35
References: 85
Patents: 311.0116 Da
Monoisotopic Mass: 3.9
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]+	312.018876	163.7
[M+Na]+	334.000818	173.2
[M-H]-	310.004324	167.9
[M+NH4]+	329.045423	178.5
[M+K]+	349.974758	166.4
[M+H-H2O]+	294.008860	158.8
[M+HCOO]-	356.009801	176.5
[M+CH3COO]-	370.025451	201.2
[M+Na-2H]-	331.986266	166.1
[M]+	311.01105142	166.7
[M]-	311.01214858	166.7

Literature stripe

literature stripe

Patent stripe

patents stripe