Metabolite Etoperidone M12

Name

Etoperidone M12

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 213.237
Monoisotopic: 213.111341355

Chemical Formula

C₉H₁₅N₃O₃

InChI Key

ILUMLMCEUABZET-UHFFFAOYSA-N

InChI

InChI=1S/C9H15N3O3/c1-3-7-10-12(6-5-8(13)14)9(15)11(7)4-2/h3-6H2,1-2H3,(H,13,14)

IUPAC Name

3-(3,4-diethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)propanoic acid

SMILES

CCN1C(=O)N(CCC(O)=O)N=C1CC

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03di-0290000000-f4d3648ddc5269380988
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-01ox-1920000000-034867541a17c95bd7b1
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0006-3900000000-0e0f8613e2ca43a4486d
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-029f-2900000000-e0d39a8f9ac24ad41330
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4i-9300000000-623cbe6de8afd4addbbc
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00di-4900000000-6c023fb1a93c31cd8582

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	155.7960451	predicted	DarkChem Lite v0.1.0
[M-H]-	142.29086	predicted	DeepCCS 1.0 (2019)
[M+H]+	155.9937451	predicted	DarkChem Lite v0.1.0
[M+H]+	144.68643	predicted	DeepCCS 1.0 (2019)
[M+Na]+	155.3582451	predicted	DarkChem Lite v0.1.0
[M+Na]+	151.1808	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties