Metabolite 5-(trifluoromethyl) uracil

Name

5-(trifluoromethyl) uracil

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

4U846R5P34

CAS number

Not Available

Weight

Average: 180.086
Monoisotopic: 180.014661834

Chemical Formula

C₅H₃F₃N₂O₂

InChI Key

LMNPKIOZMGYQIU-UHFFFAOYSA-N

InChI

InChI=1S/C5H3F3N2O2/c6-5(7,8)2-1-9-4(12)10-3(2)11/h1H,(H2,9,10,11,12)

IUPAC Name

5-(trifluoromethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

SMILES

FC(F)(F)C1=CNC(=O)NC1=O

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-001i-0900000000-45d503ac977bf9cbbe33
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-0900000000-a774f06ee7ee2a44bd8e
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-001i-0900000000-13beb7fcf13a26264ff8
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0f6x-9600000000-3ebab9d9fdaffe552569
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-01vp-9400000000-6df2d40ede8ae8f0f1a8
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-9000000000-62bfe9c7670515fced24

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	123.58971	predicted	DeepCCS 1.0 (2019)
[M+H]+	127.42224	predicted	DeepCCS 1.0 (2019)
[M+Na]+	136.33029	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties