CID 45933768

2',4'-difluoro-3'-(trifluoromethyl)acetophenone

Structural Information

Molecular Formula
C9H5F5O
SMILES
CC(=O)C1=C(C(=C(C=C1)F)C(F)(F)F)F
InChI
InChI=1S/C9H5F5O/c1-4(15)5-2-3-6(10)7(8(5)11)9(12,13)14/h2-3H,1H3
InChIKey
SDZJUILLCDFDFP-UHFFFAOYSA-N
Compound name
1-[2,4-difluoro-3-(trifluoromethyl)phenyl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

224.02606 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.03334 137.8
[M+Na]+ 247.01528 148.8
[M-H]- 223.01878 136.0
[M+NH4]+ 242.05988 156.6
[M+K]+ 262.98922 145.6
[M+H-H2O]+ 207.02332 128.8
[M+HCOO]- 269.02426 154.8
[M+CH3COO]- 283.03991 190.5
[M+Na-2H]- 245.00073 140.5
[M]+ 224.02551 132.2
[M]- 224.02661 132.2
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