Metabolite p-Hydroxyphenobarbital

Name

p-Hydroxyphenobarbital

Description

Not Available

Structure

Similar Structures

Synonyms

4-Hydroxyphenobarbital

UNII

RF9R6T1NUN

CAS number

379-34-0

Weight

Average: 248.2347
Monoisotopic: 248.079706882

Chemical Formula

C₁₂H₁₂N₂O₄

InChI Key

IEPXMKJNWPXDBP-UHFFFAOYSA-N

InChI

InChI=1S/C12H12N2O4/c1-2-12(7-3-5-8(15)6-4-7)9(16)13-11(18)14-10(12)17/h3-6,15H,2H2,1H3,(H2,13,14,16,17,18)

IUPAC Name

5-ethyl-5-(4-hydroxyphenyl)-1,3-diazinane-2,4,6-trione

SMILES

CCC1(C(=O)NC(=O)NC1=O)C1=CC=C(O)C=C1

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-001i-1790000000-04c54f3388973824b101
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0002-0490000000-b2828537016674f3e647
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-9000000000-50a5efe6858016f41afe
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-001i-0910000000-5d21ad4a232b2f1ca30a
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-9000000000-118d49df4d12db3d837e
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a59-0940000000-055df43105c4a640aa3d
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-9030000000-9d499be7d04a0e148819

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	163.0841866	predicted	DarkChem Lite v0.1.0
[M-H]-	163.2388866	predicted	DarkChem Lite v0.1.0
[M-H]-	166.3391	predicted	DeepCCS 1.0 (2019)
[M+H]+	163.2508866	predicted	DarkChem Lite v0.1.0
[M+H]+	163.9746866	predicted	DarkChem Lite v0.1.0
[M+H]+	168.6971	predicted	DeepCCS 1.0 (2019)
[M+Na]+	163.6393866	predicted	DarkChem Lite v0.1.0
[M+Na]+	163.7390866	predicted	DarkChem Lite v0.1.0
[M+Na]+	174.79025	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties