Metabolite 3-(methylamino)-1-phenylpropan-1-one

Name

3-(methylamino)-1-phenylpropan-1-one

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 163.22
Monoisotopic: 163.099714043

Chemical Formula

C₁₀H₁₃NO

InChI Key

CAIKBWLFBLRPJU-UHFFFAOYSA-N

InChI

InChI=1S/C10H13NO/c1-11-8-7-10(12)9-5-3-2-4-6-9/h2-6,11H,7-8H2,1H3

IUPAC Name

3-(methylamino)-1-phenylpropan-1-one

SMILES

[H]N(C([H])([H])[H])C([H])([H])CC(=O)C1=C([H])C([H])=C([H])C([H])=C1[H]

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0006-9700000000-d601fd7bdf5ae42cdb7f
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03di-0900000000-ac84119733257257d46f
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4l-6900000000-0d8cef47765595e265ee
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0lzc-5900000000-af8fdb5677030277ed94
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-102c-9700000000-0cfaee4e1f2d26878359
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-056r-9100000000-a46b7592825485f88cce

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	141.9941478	predicted	DarkChem Lite v0.1.0
[M-H]-	142.25545	predicted	DeepCCS 1.0 (2019)
[M+H]+	143.1555478	predicted	DarkChem Lite v0.1.0
[M+H]+	144.62277	predicted	DeepCCS 1.0 (2019)
[M+Na]+	142.1213478	predicted	DarkChem Lite v0.1.0
[M+Na]+	150.5353	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties