Metabolite Phenytoin dihydrodiol

Name

Phenytoin dihydrodiol

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 286.2827
Monoisotopic: 286.095356946

Chemical Formula

C₁₅H₁₄N₂O₄

InChI Key

FEEKFEKCXIDMIS-UHFFFAOYSA-N

InChI

InChI=1S/C15H14N2O4/c18-11-7-6-10(8-12(11)19)15(9-4-2-1-3-5-9)13(20)16-14(21)17-15/h1-8,11-12,18-19H,(H2,16,17,20,21)

IUPAC Name

5-(3,4-dihydroxycyclohexa-1,5-dien-1-yl)-5-phenylimidazolidine-2,4-dione

SMILES

OC1C=CC(=CC1O)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	splash10-004i-0950000000-89919a7516318c7f348b
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000i-0090000000-514603d61c6f045ea38c
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-014j-0490000000-db2c1a5176d68bd806d3
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000i-0090000000-5fa33c304a799b326d14
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-4190000000-2877f6267cf5af675584
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03fs-5980000000-5b3758e146595ee8a094
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-9210000000-2e222ac993c2ca06d7bb

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	174.6014818	predicted	DarkChem Lite v0.1.0
[M-H]-	169.25917	predicted	DeepCCS 1.0 (2019)
[M+H]+	175.6747818	predicted	DarkChem Lite v0.1.0
[M+H]+	171.61717	predicted	DeepCCS 1.0 (2019)
[M+Na]+	176.4425818	predicted	DarkChem Lite v0.1.0
[M+Na]+	177.71031	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties