CID 17997509

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

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

40
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

literature stripe

Patent stripe

patents stripe