Metabolite Phenytoin catechol

Name

Phenytoin catechol

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 284.2668
Monoisotopic: 284.079706882

Chemical Formula

C₁₅H₁₂N₂O₄

InChI Key

WWEKVOUOQUHVHS-UHFFFAOYSA-N

InChI

InChI=1S/C15H12N2O4/c18-11-7-6-10(8-12(11)19)15(9-4-2-1-3-5-9)13(20)16-14(21)17-15/h1-8,18-19H,(H2,16,17,20,21)

IUPAC Name

5-(3,4-dihydroxyphenyl)-5-phenylimidazolidine-2,4-dione

SMILES

OC1=C(O)C=C(C=C1)C1(NC(=O)NC1=O)C1=CC=CC=C1

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-0fca-0940000000-a7ccf34eb5ce4d22abc2
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000i-0090000000-83bcb10105043b782ad3
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-2190000000-be6115606e2a6e4f1d92
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0udr-0970000000-8f59d536e4c8239a0cd3
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0gvk-2940000000-aa1d72d0e4c60db5e9fe
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-9150000000-4545eaee4638e3b54be4
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-9300000000-493cd84617454de5cc08

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	175.5409467	predicted	DarkChem Lite v0.1.0
[M-H]-	167.71645	predicted	DeepCCS 1.0 (2019)
[M+H]+	176.1311467	predicted	DarkChem Lite v0.1.0
[M+H]+	170.07445	predicted	DeepCCS 1.0 (2019)
[M+Na]+	177.0179467	predicted	DarkChem Lite v0.1.0
[M+Na]+	176.36217	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties