Metabolite 3-hydroxymethylphenytoin

Name

3-hydroxymethylphenytoin

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

F71KON5KGN

CAS number

Not Available

Weight

Average: 282.299
Monoisotopic: 282.100442319

Chemical Formula

C₁₆H₁₄N₂O₃

InChI Key

QQBKLRXLVRDKEB-UHFFFAOYSA-N

InChI

InChI=1S/C16H14N2O3/c19-11-18-14(20)16(17-15(18)21,12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,19H,11H2,(H,17,21)

IUPAC Name

3-(hydroxymethyl)-5,5-diphenylimidazolidine-2,4-dione

SMILES

OCN1C(=O)NC(C1=O)(C1=CC=CC=C1)C1=CC=CC=C1

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-001i-0190000000-2686b12e516f8935772b
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000x-9560000000-4b12bac67be299c4a507
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0udi-0590000000-c9970df5cd6268461deb
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-006x-8910000000-1039016d0a2c3e9021ec
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0gb9-2910000000-2712df7a379313a6f927
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-006x-4900000000-94733ac8baae50e79e05

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	176.2336486	predicted	DarkChem Lite v0.1.0
[M-H]-	157.93764	predicted	DeepCCS 1.0 (2019)
[M+H]+	176.7756486	predicted	DarkChem Lite v0.1.0
[M+H]+	160.29567	predicted	DeepCCS 1.0 (2019)
[M+Na]+	175.7321486	predicted	DarkChem Lite v0.1.0
[M+Na]+	166.38881	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties