CID 2778787

2-bromo-4'-fluoro-3'-(trifluoromethyl)acetophenone

Structural Information

Molecular Formula
C9H5BrF4O
SMILES
C1=CC(=C(C=C1C(=O)CBr)C(F)(F)F)F
InChI
InChI=1S/C9H5BrF4O/c10-4-8(15)5-1-2-7(11)6(3-5)9(12,13)14/h1-3H,4H2
InChIKey
BUNOSKWLVXNWEH-UHFFFAOYSA-N
Compound name
2-bromo-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

136
Patents

283.94598 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.95326 152.6
[M+Na]+ 306.93520 165.5
[M-H]- 282.93870 154.4
[M+NH4]+ 301.97980 172.3
[M+K]+ 322.90914 153.5
[M+H-H2O]+ 266.94324 150.0
[M+HCOO]- 328.94418 168.4
[M+CH3COO]- 342.95983 196.0
[M+Na-2H]- 304.92065 156.9
[M]+ 283.94543 166.5
[M]- 283.94653 166.5
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