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

14
Patents

224.02606 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.033336 137.8
[M+Na]+ 247.015278 148.8
[M-H]- 223.018784 136.0
[M+NH4]+ 242.059883 156.6
[M+K]+ 262.989218 145.6
[M+H-H2O]+ 207.023320 128.8
[M+HCOO]- 269.024261 154.8
[M+CH3COO]- 283.039911 190.5
[M+Na-2H]- 245.000726 140.5
[M]+ 224.02551142 132.2
[M]- 224.02660858 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