Metabolite 1-(3-trifluoromethyl-phenyl)-propan-2-one

Name

1-(3-trifluoromethyl-phenyl)-propan-2-one

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

UX2CXD4DHD

CAS number

Not Available

Weight

Average: 202.176
Monoisotopic: 202.060549399

Chemical Formula

C₁₀H₉F₃O

InChI Key

JPHQCDCEBDRIOL-UHFFFAOYSA-N

InChI

InChI=1S/C10H9F3O/c1-7(14)5-8-3-2-4-9(6-8)10(11,12)13/h2-4,6H,5H2,1H3

IUPAC Name

1-[3-(trifluoromethyl)phenyl]propan-2-one

SMILES

CC(=O)CC1=CC(=CC=C1)C(F)(F)F

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0udr-0690000000-f2533e769c96923c4cd4
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0pb9-0950000000-306ad48c1c6b6240b97c
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000i-0900000000-ddd90a51c3cb8a5d478a
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4i-0900000000-9687e108f3b3bfa35d4f
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0aou-5900000000-84a20d8a39821a3074b1
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4i-2910000000-5290cd7f3ffccfca98d2

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	141.62239	predicted	DeepCCS 1.0 (2019)
[M+H]+	144.01796	predicted	DeepCCS 1.0 (2019)
[M+Na]+	150.47197	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties