Metabolite Phenytoin methylcatechol

Name

Phenytoin methylcatechol

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 296.2775
Monoisotopic: 296.079706882

Chemical Formula

C₁₆H₁₂N₂O₄

InChI Key

IVKHYRHKQDQYFC-UHFFFAOYSA-N

InChI

InChI=1S/C16H12N2O4/c19-9-10-8-12(6-7-13(10)20)16(11-4-2-1-3-5-11)14(21)17-15(22)18-16/h1-9,20H,(H2,17,18,21,22)

IUPAC Name

5-(2,5-dioxo-4-phenylimidazolidin-4-yl)-2-hydroxybenzaldehyde

SMILES

OC1=C(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	splash10-0v00-0960000000-bda3f49ea38924bfc1bd
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0002-0090000000-930eb7a6f4c57f51d8d4
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0002-1090000000-fab3e69002ee1439b718
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0zi0-0390000000-5041e93e40794ca61ba7
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-006x-8290000000-0c74081d0a96f1da808f
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0udi-1950000000-87a1a0be2daff07126fd
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-9110000000-e536dcdcc04974e77cce

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	179.6735825	predicted	DarkChem Lite v0.1.0
[M-H]-	171.7043	predicted	DeepCCS 1.0 (2019)
[M+H]+	181.0567825	predicted	DarkChem Lite v0.1.0
[M+H]+	174.0623	predicted	DeepCCS 1.0 (2019)
[M+Na]+	181.3613825	predicted	DarkChem Lite v0.1.0
[M+Na]+	180.80414	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties