Metabolite Phenylacetone

Name

Phenylacetone

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

O7IZH10V9Y

CAS number

Not Available

Weight

Average: 134.178
Monoisotopic: 134.073164942

Chemical Formula

C₉H₁₀O

InChI Key

QCCDLTOVEPVEJK-UHFFFAOYSA-N

InChI

InChI=1S/C9H10O/c1-8(10)7-9-5-3-2-4-6-9/h2-6H,7H2,1H3

IUPAC Name

1-phenylpropan-2-one

SMILES

CC(=O)CC1=CC=CC=C1

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-0006-9000000000-a1e8c9457c46adc370cc
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-014l-5900000000-35ed125e77636e0b5249
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-9000000000-9e5e6e26041a9e860447
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0006-9200000000-68f68b6c4d3440de3299
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-9000000000-b6cc70b152a09fb45e98
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0006-9100000000-24da9bd062cfd9d32d34
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-9300000000-ad463dd1eef0a9fcf3d6

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	130.3931891	predicted	DarkChem Lite v0.1.0
[M-H]-	130.1613891	predicted	DarkChem Lite v0.1.0
[M-H]-	124.55149	predicted	DeepCCS 1.0 (2019)
[M+H]+	131.6838891	predicted	DarkChem Lite v0.1.0
[M+H]+	129.9972891	predicted	DarkChem Lite v0.1.0
[M+H]+	127.71489	predicted	DeepCCS 1.0 (2019)
[M+Na]+	130.8671891	predicted	DarkChem Lite v0.1.0
[M+Na]+	130.4492891	predicted	DarkChem Lite v0.1.0
[M+Na]+	136.80237	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties