Metabolite 3-Carbamoyl-2-phenylpropionaldehyde

Name

3-Carbamoyl-2-phenylpropionaldehyde

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

XX759FW4TN

CAS number

Not Available

Weight

Average: 193.1992
Monoisotopic: 193.073893223

Chemical Formula

C₁₀H₁₁NO₃

InChI Key

XUCMSYZLYLONTH-UHFFFAOYSA-N

InChI

InChI=1S/C10H11NO3/c11-10(13)14-7-9(6-12)8-4-2-1-3-5-8/h1-6,9H,7H2,(H2,11,13)

IUPAC Name

3-(C-hydroxycarbonimidoyloxy)-2-phenylpropanal

SMILES

OC(=N)OCC(C=O)C1=CC=CC=C1

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-00kf-6900000000-fa874ebe5fa0b2992a34
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0udi-1900000000-db9df84c08002bebf5f6
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-9400000000-e879114e67f47ef7b459
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-9000000000-da477d94e763182cfb6e
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4i-1900000000-95b642ea53697c1a0805
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-9000000000-3207bc22aa0bded1c285
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0udi-7900000000-9ba6fd1d5a9a0ba99555

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	145.8672362	predicted	DarkChem Lite v0.1.0
[M-H]-	138.21478	predicted	DeepCCS 1.0 (2019)
[M+H]+	146.5348362	predicted	DarkChem Lite v0.1.0
[M+H]+	140.764	predicted	DeepCCS 1.0 (2019)
[M+Na]+	146.4399362	predicted	DarkChem Lite v0.1.0
[M+Na]+	149.2063	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties