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

143
Patents

242.01663 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.02391 142.0
[M+Na]+ 265.00585 151.7
[M-H]- 241.00935 138.5
[M+NH4]+ 260.05045 159.4
[M+K]+ 280.97979 148.5
[M+H-H2O]+ 225.01389 132.1
[M+HCOO]- 287.01483 156.3
[M+CH3COO]- 301.03048 190.9
[M+Na-2H]- 262.99130 146.1
[M]+ 242.01608 133.7
[M]- 242.01718 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