Metabolite 3'-Oxohexobarbital

Name

3'-Oxohexobarbital

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 250.2506
Monoisotopic: 250.095356946

Chemical Formula

C₁₂H₁₄N₂O₄

InChI Key

JLDHHLBFGIBRGN-UHFFFAOYSA-N

InChI

InChI=1S/C12H14N2O4/c1-12(7-4-3-5-8(15)6-7)9(16)13-11(18)14(2)10(12)17/h6H,3-5H2,1-2H3,(H,13,16,18)

IUPAC Name

1,5-dimethyl-5-(3-oxocyclohex-1-en-1-yl)-1,3-diazinane-2,4,6-trione

SMILES

CN1C(=O)NC(=O)C(C)(C1=O)C1=CC(=O)CCC1

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-00dl-3980000000-167d650631177ccfedd5
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0kmi-0970000000-20fe1672e62d5ca37810
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00dj-0950000000-e1acfd712c403f0c849b
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00di-0920000000-9d6dd58d90ea182771e5
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00di-1930000000-cff9d3482cef2a6bca5f
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-05fr-1900000000-65ae2aa80441b6d6573b
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-9600000000-f76d1816ee2205b7b9ae

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	156.18556	predicted	DeepCCS 1.0 (2019)
[M+H]+	158.57024	predicted	DeepCCS 1.0 (2019)
[M+Na]+	164.6367	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties