Metabolite 1-[3,5-bis(trifluoromethyl)phenyl]ethanone

Name

1-[3,5-bis(trifluoromethyl)phenyl]ethanone

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Q6HO7HB1FG

CAS number

Not Available

Weight

Average: 256.147
Monoisotopic: 256.032283791

Chemical Formula

C₁₀H₆F₆O

InChI Key

MCYCSIKSZLARBD-UHFFFAOYSA-N

InChI

InChI=1S/C10H6F6O/c1-5(17)6-2-7(9(11,12)13)4-8(3-6)10(14,15)16/h2-4H,1H3

IUPAC Name

1-[3,5-bis(trifluoromethyl)phenyl]ethan-1-one

SMILES

[H]C1=C(C([H])=C(C([H])=C1C(F)(F)F)C(F)(F)F)C(=O)C([H])([H])[H]

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4i-0090000000-7f1c47ee164981048f6f
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4i-0090000000-88378af58680c50ec0d2
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-052r-0090000000-ddc4858cc04974bd67c1
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4i-0090000000-fa5f041f7e6c0a6d12cd
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00ku-4900000000-089126141e545297be56
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-08fr-0090000000-c57deba039cc45ae7408

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	162.5332	predicted	DeepCCS 1.0 (2019)
[M+H]+	164.92876	predicted	DeepCCS 1.0 (2019)
[M+Na]+	170.8413	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties