Metabolite 5,N-dihydroxy diclofenac

Name

5,N-dihydroxy 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

KPXTUWFWKOJDLM-UHFFFAOYSA-N

InChI

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

IUPAC Name

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

SMILES

ON(C1=CC=C(O)C=C1CC(O)=O)C1=C(Cl)C=CC=C1Cl

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-004i-0009000000-1d2d2cb46953643e51df
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-0009000000-a1ed68ae875cf7ae1ff5
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-01t9-0019000000-9ede9a47a6162013b372
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-06ur-7849000000-69cbe4a1a392cfca4de2
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000i-0940000000-ae3cebb89ee49c26a621
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-01p9-3981000000-9b217b6db6a7d86525e6

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	160.27809	predicted	DeepCCS 1.0 (2019)
[M+H]+	162.63612	predicted	DeepCCS 1.0 (2019)
[M+Na]+	168.77705	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties