CID 75530023

1190865-44-1

Structural Information

Molecular Formula

C₈H₂Cl₂F₄O

SMILES

C1=C(C=C(C(=C1Cl)F)Cl)C(=O)C(F)(F)F

InChI

InChI=1S/C8H2Cl2F4O/c9-4-1-3(2-5(10)6(4)11)7(15)8(12,13)14/h1-2H

InChIKey

NSWPERXXSPCRCT-UHFFFAOYSA-N

Compound name

1-(3,5-dichloro-4-fluorophenyl)-2,2,2-trifluoroethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 221
Patents: 259.9419 Da
Monoisotopic Mass: 4.1
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]+	260.94918	138.8
[M+Na]+	282.93112	151.2
[M-H]-	258.93462	137.7
[M+NH4]+	277.97572	157.5
[M+K]+	298.90506	145.2
[M+H-H2O]+	242.93916	132.4
[M+HCOO]-	304.94010	147.9
[M+CH3COO]-	318.95575	192.9
[M+Na-2H]-	280.91657	141.8
[M]+	259.94135	137.6
[M]-	259.94245	137.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe