CID 14869881

135787-54-1

Structural Information

Molecular Formula

C₁₀H₁₁F₃O₃

SMILES

CCOC(=O)C1CCC(=O)C=C1C(F)(F)F

InChI

InChI=1S/C10H11F3O3/c1-2-16-9(15)7-4-3-6(14)5-8(7)10(11,12)13/h5,7H,2-4H2,1H3

InChIKey

QBRWPPHCYXMELT-UHFFFAOYSA-N

Compound name

ethyl 4-oxo-2-(trifluoromethyl)cyclohex-2-ene-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 236.06602 Da
Monoisotopic Mass: 1.3
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]+	237.07330	145.9
[M+Na]+	259.05524	153.7
[M-H]-	235.05874	145.6
[M+NH4]+	254.09984	163.9
[M+K]+	275.02918	152.0
[M+H-H2O]+	219.06328	138.2
[M+HCOO]-	281.06422	162.6
[M+CH3COO]-	295.07987	189.8
[M+Na-2H]-	257.04069	148.2
[M]+	236.06547	142.2
[M]-	236.06657	142.2

Literature stripe

literature stripe

Patent stripe

patents stripe