Metabolite Nirvanol

Name

Nirvanol

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

23SM1FA1AK

CAS number

631-07-2

Weight

Average: 204.2252
Monoisotopic: 204.089877638

Chemical Formula

C₁₁H₁₂N₂O₂

InChI Key

UDTWZFJEMMUFLC-UHFFFAOYSA-N

InChI

InChI=1S/C11H12N2O2/c1-2-11(8-6-4-3-5-7-8)9(14)12-10(15)13-11/h3-7H,2H2,1H3,(H2,12,13,14,15)

IUPAC Name

5-ethyl-5-phenylimidazolidine-2,4-dione

SMILES

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

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-0ugj-1900000000-136aefce02ce76fb04ff
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4i-0290000000-5b5d65bb7833584d7381
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0udi-0090000000-f45927ba09629f7c3bd0
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-014i-0900000000-625abcf479485bd25c93
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-9720000000-50257d43c0be91f78600
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0zgi-3900000000-7231e473ddf16ea4d2c0
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-9600000000-13dd7427c51f1aeafe19

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	150.1656228	predicted	DarkChem Lite v0.1.0
[M-H]-	151.2814	predicted	DeepCCS 1.0 (2019)
[M+H]+	150.8780228	predicted	DarkChem Lite v0.1.0
[M+H]+	153.6394	predicted	DeepCCS 1.0 (2019)
[M+Na]+	151.1396228	predicted	DarkChem Lite v0.1.0
[M+Na]+	159.8983	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties