Metabolite 3'-Hydroxyhexobarbital

Name

3'-Hydroxyhexobarbital

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 252.2664
Monoisotopic: 252.11100701

Chemical Formula

C₁₂H₁₆N₂O₄

InChI Key

YHCGILGEMWNROZ-UHFFFAOYSA-N

InChI

InChI=1S/C12H16N2O4/c1-12(7-4-3-5-8(15)6-7)9(16)13-11(18)14(2)10(12)17/h6,8,15H,3-5H2,1-2H3,(H,13,16,18)

IUPAC Name

6-hydroxy-5-(3-hydroxycyclohex-1-en-1-yl)-3,5-dimethyl-2,3,4,5-tetrahydropyrimidine-2,4-dione

SMILES

CN1C(=O)N=C(O)C(C)(C2=CC(O)CCC2)C1=O

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-001d-6690000000-05c18e141ad01a2adfd5
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000i-0390000000-7f3c10df2e236054c36f
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0fk9-1960000000-4d258fe70f9f600f88a2
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4r-1920000000-ce3ad8819049a99ea01a
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00di-1920000000-8985aea73807c5e1cc08
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4i-1900000000-49f6048dca519f6bb42e
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-052f-9500000000-6ba8ad53820cbac25e91

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	163.2760865	predicted	DarkChem Lite v0.1.0
[M-H]-	154.16447	predicted	DeepCCS 1.0 (2019)
[M+H]+	165.5245865	predicted	DarkChem Lite v0.1.0
[M+H]+	156.56004	predicted	DeepCCS 1.0 (2019)
[M+Na]+	163.1227865	predicted	DarkChem Lite v0.1.0
[M+Na]+	162.57751	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties