Metabolite 5-hydroxy diclofenac

Name

5-hydroxy diclofenac

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

GS38436703

CAS number

Not Available

Weight

Average: 312.148
Monoisotopic: 311.011598637

Chemical Formula

C₁₄H₁₁Cl₂NO₃

InChI Key

VNQURRWYKFZKJZ-UHFFFAOYSA-N

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)

IUPAC Name

2-{2-[(2,6-dichlorophenyl)amino]-5-hydroxyphenyl}acetic acid

SMILES

OC(=O)CC1=CC(O)=CC=C1NC1=C(Cl)C=CC=C1Cl

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-014i-0190000000-cf116cb51f2c4c406a5d
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03di-0029000000-3587702264cf7f737dde
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03di-0009000000-b7ac0843bf775bf2443c
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03di-0059000000-24f5e86210daca5b7729
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03e9-9086000000-bc2d34af77851978efb5
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-05gi-0791000000-5ee8d7dad6335161d3b8
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-9170000000-f2bd2686888c962658cd

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	168.6710468	predicted	DarkChem Lite v0.1.0
[M-H]-	158.76189	predicted	DeepCCS 1.0 (2019)
[M+H]+	168.2522468	predicted	DarkChem Lite v0.1.0
[M+H]+	161.11989	predicted	DeepCCS 1.0 (2019)
[M+Na]+	168.2551468	predicted	DarkChem Lite v0.1.0
[M+Na]+	167.21303	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties