Metabolite N-phenylpropionamide

Name

N-phenylpropionamide

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

UYP5ZQI00T

CAS number

Not Available

Weight

Average: 149.193
Monoisotopic: 149.084063978

Chemical Formula

C₉H₁₁NO

InChI Key

ZTHRQJQJODGZHV-UHFFFAOYSA-N

InChI

InChI=1S/C9H11NO/c1-2-9(11)10-8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H,10,11)

IUPAC Name

N-phenylpropanamide

SMILES

[H]C1=C([H])C([H])=C(NC(=O)C([H])([H])C([H])([H])[H])C([H])=C1[H]

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0006-9000000000-4a9a970817e62d436c52
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-052e-9600000000-892dd7df705288614fb8
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0006-9000000000-42915fdcd514e7aa62ac
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-9400000000-894cf19271cae651efa9
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00kr-9000000000-4f131a813542eeda5db6
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-9100000000-8f1e65aa7785c5c25e26

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	135.6195888	predicted	DarkChem Lite v0.1.0
[M-H]-	134.8784888	predicted	DarkChem Lite v0.1.0
[M-H]-	143.99245	predicted	DeepCCS 1.0 (2019)
[M+H]+	136.9095888	predicted	DarkChem Lite v0.1.0
[M+H]+	135.7668888	predicted	DarkChem Lite v0.1.0
[M+H]+	146.20738	predicted	DeepCCS 1.0 (2019)
[M+Na]+	135.8867888	predicted	DarkChem Lite v0.1.0
[M+Na]+	135.0787888	predicted	DarkChem Lite v0.1.0
[M+Na]+	153.55621	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties