CID 2736073

1-(2,5-bis(2,2,2-trifluoroethoxy)phenyl)ethanone

Structural Information

Molecular Formula

C₁₂H₁₀F₆O₃

SMILES

CC(=O)C1=C(C=CC(=C1)OCC(F)(F)F)OCC(F)(F)F

InChI

InChI=1S/C12H10F6O3/c1-7(19)9-4-8(20-5-11(13,14)15)2-3-10(9)21-6-12(16,17)18/h2-4H,5-6H2,1H3

InChIKey

CUKRFIGOPWVJGQ-UHFFFAOYSA-N

Compound name

1-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]ethanone

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 3
References: 55
Patents: 316.0534 Da
Monoisotopic Mass: 3.8
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]+	317.06068	162.4
[M+Na]+	339.04262	171.5
[M-H]-	315.04612	158.5
[M+NH4]+	334.08722	176.9
[M+K]+	355.01656	168.7
[M+H-H2O]+	299.05066	151.6
[M+HCOO]-	361.05160	176.1
[M+CH3COO]-	375.06725	204.9
[M+Na-2H]-	337.02807	164.4
[M]+	316.05285	158.4
[M]-	316.05395	158.4

Literature stripe

literature stripe

Patent stripe

patents stripe