CID 79018181

2059913-70-9

Structural Information

Molecular Formula

C₉H₁₂ClF₃O

SMILES

C1CC(CCC1C(=O)CCl)C(F)(F)F

InChI

InChI=1S/C9H12ClF3O/c10-5-8(14)6-1-3-7(4-2-6)9(11,12)13/h6-7H,1-5H2

InChIKey

WYPHFWWWFLRSCZ-UHFFFAOYSA-N

Compound name

2-chloro-1-[4-(trifluoromethyl)cyclohexyl]ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 228.05287 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]+	229.06015	144.3
[M+Na]+	251.04209	151.0
[M-H]-	227.04559	143.2
[M+NH4]+	246.08669	163.1
[M+K]+	267.01603	147.2
[M+H-H2O]+	211.05013	137.5
[M+HCOO]-	273.05107	154.7
[M+CH3COO]-	287.06672	187.3
[M+Na-2H]-	249.02754	146.1
[M]+	228.05232	138.3
[M]-	228.05342	138.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe