Metabolite Phenylethylmalonamide (PEMA)

Name

Phenylethylmalonamide (PEMA)

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

67CFD7341W

CAS number

Not Available

Weight

Average: 206.245
Monoisotopic: 206.105527699

Chemical Formula

C₁₁H₁₄N₂O₂

InChI Key

JFZHPFOXAAIUMB-UHFFFAOYSA-N

InChI

InChI=1S/C11H14N2O2/c1-2-11(9(12)14,10(13)15)8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H2,12,14)(H2,13,15)

IUPAC Name

2-ethyl-2-phenylpropanediamide

SMILES

CCC(C(N)=O)(C(N)=O)C1=CC=CC=C1

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0btc-2940000000-c7e763e5728683271201
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0bt9-1790000000-527445bd71a5c034d299
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-9000000000-b54b45e1ee0976ac2f53
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-002g-3900000000-28f0dceebc75b605d247
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-9000000000-9df9892d4eb807a8bbb8
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-014i-2900000000-27bb7b7dc611754e15a1

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	150.338807	predicted	DarkChem Lite v0.1.0
[M-H]-	145.92204	predicted	DeepCCS 1.0 (2019)
[M+H]+	151.205307	predicted	DarkChem Lite v0.1.0
[M+H]+	148.31761	predicted	DeepCCS 1.0 (2019)
[M+Na]+	150.592607	predicted	DarkChem Lite v0.1.0
[M+Na]+	154.33922	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties