Metabolite 4',5-Dihydroxydiclofenac

Name

4',5-Dihydroxydiclofenac

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

6US4Q8M8J7

CAS number

Not Available

Weight

Average: 328.147
Monoisotopic: 327.006513259

Chemical Formula

C₁₄H₁₁Cl₂NO₄

InChI Key

DRZFITWJHHNHAD-UHFFFAOYSA-N

InChI

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

IUPAC Name

2-{2-[(2,6-dichloro-4-hydroxyphenyl)amino]-5-hydroxyphenyl}acetic acid

SMILES

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

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-004i-0009000000-800793436b402a76b961
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-0009000000-b514ed199441d2d4b241
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0059-3097000000-ee4a96d19f1667cb177e
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-004i-0019000000-3f386b015449f2d9f68b
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-9000000000-f839240a27f77d92cbc1
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-059w-0592000000-754b0a8694ddeca43856

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	161.43275	predicted	DeepCCS 1.0 (2019)
[M+H]+	163.79076	predicted	DeepCCS 1.0 (2019)
[M+Na]+	170.0258	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties