Metabolite 3',4'-hydroxy diclofenac

Name

3',4'-hydroxy diclofenac

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 328.15
Monoisotopic: 327.0065132

Chemical Formula

C₁₄H₁₁Cl₂NO₄

InChI Key

WCLLGWABZKZLLL-UHFFFAOYSA-N

InChI

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

IUPAC Name

2-{2-[(2,6-dichloro-3,4-dihydroxyphenyl)amino]phenyl}acetic acid

SMILES

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

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-004i-0009000000-d93a2721221f69e8e402
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-0019000000-c3ee49f5f6418c1cd671
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-004i-0029000000-35bce2c8d621ea22b0da
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-1093000000-c5204d9adb66833fed4a
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0pb9-1292000000-93a6a15937f11accd806
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-9000000000-6e12bb911cee71bf73d5

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	160.36363	predicted	DeepCCS 1.0 (2019)
[M+H]+	162.72165	predicted	DeepCCS 1.0 (2019)
[M+Na]+	168.87035	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties