CID 20096768

1172639-14-3

Structural Information

Molecular Formula

C₁₂H₁₁F₃O

SMILES

C1CCC(=O)C(C1)C2=CC(=C(C(=C2)F)F)F

InChI

InChI=1S/C12H11F3O/c13-9-5-7(6-10(14)12(9)15)8-3-1-2-4-11(8)16/h5-6,8H,1-4H2

InChIKey

UUYBOSTZSMQZDL-UHFFFAOYSA-N

Compound name

2-(3,4,5-trifluorophenyl)cyclohexan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 16
Patents: 228.0762 Da
Monoisotopic Mass: 2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	229.08348	145.2
[M+Na]+	251.06542	153.8
[M-H]-	227.06892	148.2
[M+NH4]+	246.11002	163.6
[M+K]+	267.03936	149.7
[M+H-H2O]+	211.07346	136.2
[M+HCOO]-	273.07440	163.1
[M+CH3COO]-	287.09005	191.0
[M+Na-2H]-	249.05087	146.7
[M]+	228.07565	138.1
[M]-	228.07675	138.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe