Metabolite 3'-Hydroxydiclofenac

Name

3'-Hydroxydiclofenac

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

8489I2R79K

CAS number

Not Available

Weight

Average: 312.148
Monoisotopic: 311.011598637

Chemical Formula

C₁₄H₁₁Cl₂NO₃

InChI Key

HYPJZSYXUWYJDG-UHFFFAOYSA-N

InChI

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

IUPAC Name

2-{2-[(2,6-dichloro-3-hydroxyphenyl)amino]phenyl}acetic acid

SMILES

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

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-014i-0090000000-197a5fc102fdc4aa00d6
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03di-0039000000-d45d55f8c0a4b3c8def7
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03di-0029000000-4d457266e1fa9e38d3af
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03di-0019000000-e9a39d939e45ff0753b1
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03e9-3092000000-92e89df25111e8131c44
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0ap3-1950000000-57506a26d7cae3c4224c
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-9540000000-482cf5af510cd3b19429

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	164.2553468	predicted	DarkChem Lite v0.1.0
[M-H]-	158.21986	predicted	DeepCCS 1.0 (2019)
[M+H]+	165.3923468	predicted	DarkChem Lite v0.1.0
[M+H]+	160.57787	predicted	DeepCCS 1.0 (2019)
[M+Na]+	164.7077468	predicted	DarkChem Lite v0.1.0
[M+Na]+	166.671	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties