CID 2737535

4'-fluoro-2'-(trifluoromethyl)acetophenone

Structural Information

Molecular Formula
C9H6F4O
SMILES
CC(=O)C1=C(C=C(C=C1)F)C(F)(F)F
InChI
InChI=1S/C9H6F4O/c1-5(14)7-3-2-6(10)4-8(7)9(11,12)13/h2-4H,1H3
InChIKey
WBCCAINPZLAKRN-UHFFFAOYSA-N
Compound name
1-[4-fluoro-2-(trifluoromethyl)phenyl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

162
Patents

206.03548 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.042756 135.5
[M+Na]+ 229.024698 145.6
[M-H]- 205.028204 134.7
[M+NH4]+ 224.069303 154.8
[M+K]+ 244.998638 142.8
[M+H-H2O]+ 189.032740 127.2
[M+HCOO]- 251.033681 153.7
[M+CH3COO]- 265.049331 186.4
[M+Na-2H]- 227.010146 139.5
[M]+ 206.03493142 130.9
[M]- 206.03602858 130.9
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