Metabolite Phenytoin arene-oxide

Name

Phenytoin arene-oxide

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 268.2674
Monoisotopic: 268.08479226

Chemical Formula

C₁₅H₁₂N₂O₃

InChI Key

WBRFFCOFWKCXFD-UHFFFAOYSA-N

InChI

InChI=1S/C15H12N2O3/c18-13-15(17-14(19)16-13,9-4-2-1-3-5-9)10-6-7-11-12(8-10)20-11/h1-8,11-12H,(H2,16,17,18,19)

IUPAC Name

5-{7-oxabicyclo[4.1.0]hepta-2,4-dien-3-yl}-5-phenylimidazolidine-2,4-dione

SMILES

O=C1NC(=O)C(N1)(C1=CC=CC=C1)C1=CC2OC2C=C1

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-000t-3900000000-9efa4bfdf4f72f2f2514
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-014i-0190000000-796944168e3c997c1fbf
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-014i-0090000000-f75ebbb360dd826d6b33
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-01bd-3390000000-a7c9042b31c2dddfc10e
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00lr-0980000000-de2434862cbd06dd8acc
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-9100000000-78855fcaa367a7c51025
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0002-0920000000-c3b55077236bbcfa753e

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	167.6139614	predicted	DarkChem Lite v0.1.0
[M-H]-	155.75053	predicted	DeepCCS 1.0 (2019)
[M+H]+	168.4219614	predicted	DarkChem Lite v0.1.0
[M+H]+	158.10869	predicted	DeepCCS 1.0 (2019)
[M+Na]+	169.1471614	predicted	DarkChem Lite v0.1.0
[M+Na]+	164.20184	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties