CID 2758230

125733-43-9

Structural Information

Molecular Formula

C₈H₃Cl₂F₃O

SMILES

C1=CC(=C(C=C1C(=O)C(F)(F)F)Cl)Cl

InChI

InChI=1S/C8H3Cl2F3O/c9-5-2-1-4(3-6(5)10)7(14)8(11,12)13/h1-3H

InChIKey

YWBUNUGOMAFWHQ-UHFFFAOYSA-N

Compound name

1-(3,4-dichlorophenyl)-2,2,2-trifluoroethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 44
Patents: 241.95131 Da
Monoisotopic Mass: 4.2
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]+	242.95859	137.4
[M+Na]+	264.94053	148.9
[M-H]-	240.94403	137.3
[M+NH4]+	259.98513	156.6
[M+K]+	280.91447	143.2
[M+H-H2O]+	224.94857	131.7
[M+HCOO]-	286.94951	147.5
[M+CH3COO]-	300.96516	189.0
[M+Na-2H]-	262.92598	141.6
[M]+	241.95076	137.1
[M]-	241.95186	137.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe