CID 136559

2,2,2-trifluoro-3'-(trifluoromethyl)acetophenone

Structural Information

Molecular Formula
C9H4F6O
SMILES
C1=CC(=CC(=C1)C(F)(F)F)C(=O)C(F)(F)F
InChI
InChI=1S/C9H4F6O/c10-8(11,12)6-3-1-2-5(4-6)7(16)9(13,14)15/h1-4H
InChIKey
MDCHHRZBYSSONX-UHFFFAOYSA-N
Compound name
2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

161
Patents

242.01663 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.023906 142.0
[M+Na]+ 265.005848 151.7
[M-H]- 241.009354 138.5
[M+NH4]+ 260.050453 159.4
[M+K]+ 280.979788 148.5
[M+H-H2O]+ 225.013890 132.1
[M+HCOO]- 287.014831 156.3
[M+CH3COO]- 301.030481 190.9
[M+Na-2H]- 262.991296 146.1
[M]+ 242.01608142 133.7
[M]- 242.01717858 133.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe