Metabolite Phenobarbital O-sulfate

Name

Phenobarbital O-sulfate

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 328.298
Monoisotopic: 328.036521438

Chemical Formula

C₁₂H₁₂N₂O₇S

InChI Key

SBVMQBDFNZJWGL-UHFFFAOYSA-N

InChI

InChI=1S/C12H12N2O7S/c1-2-12(9(15)13-11(17)14-10(12)16)7-3-5-8(6-4-7)21-22(18,19)20/h3-6H,2H2,1H3,(H,18,19,20)(H2,13,14,15,16,17)

IUPAC Name

[4-(5-ethyl-2,4,6-trioxo-1,3-diazinan-5-yl)phenyl]oxidanesulfonic acid

SMILES

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

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-01ot-0091000000-4a6b1d86388d46a74c64
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a6r-0659000000-7394f3a11a37228f7bdc
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-02u0-0891000000-7632dca61080034d2686
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-9031000000-1576320064f285bb15ab
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-9000000000-876c0eae55fd7aee4125
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-02t9-0792000000-23072d98585886f3e39e
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0005-9611000000-1990aa46bfd6cef01a09

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	184.3885346	predicted	DarkChem Lite v0.1.0
[M-H]-	181.58246	predicted	DeepCCS 1.0 (2019)
[M+H]+	185.1326346	predicted	DarkChem Lite v0.1.0
[M+H]+	184.29265	predicted	DeepCCS 1.0 (2019)
[M+Na]+	184.7513346	predicted	DarkChem Lite v0.1.0
[M+Na]+	192.6398	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties