CID 238415

1-cyclohexyl-2,2,2-trifluoro-ethanone

Structural Information

Molecular Formula

C₈H₁₁F₃O

SMILES

C1CCC(CC1)C(=O)C(F)(F)F

InChI

InChI=1S/C8H11F3O/c9-8(10,11)7(12)6-4-2-1-3-5-6/h6H,1-5H2

InChIKey

RPTSLLGEWZGTHJ-UHFFFAOYSA-N

Compound name

1-cyclohexyl-2,2,2-trifluoroethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 88
Patents: 180.0762 Da
Monoisotopic Mass: 3.1
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]+	181.08348	135.3
[M+Na]+	203.06542	140.7
[M-H]-	179.06892	134.1
[M+NH4]+	198.11002	154.8
[M+K]+	219.03936	139.2
[M+H-H2O]+	163.07346	127.7
[M+HCOO]-	225.07440	150.5
[M+CH3COO]-	239.09005	179.4
[M+Na-2H]-	201.05087	138.7
[M]+	180.07565	126.4
[M]-	180.07675	126.4

Literature stripe

literature stripe

Patent stripe

patents stripe