CID 19971588

3'-bromo-4',2,2,2-tetrafluoroacetophenone

Structural Information

Molecular Formula
C8H3BrF4O
SMILES
C1=CC(=C(C=C1C(=O)C(F)(F)F)Br)F
InChI
InChI=1S/C8H3BrF4O/c9-5-3-4(1-2-6(5)10)7(14)8(11,12)13/h1-3H
InChIKey
SFVGYPOXYKGQCG-UHFFFAOYSA-N
Compound name
1-(3-bromo-4-fluorophenyl)-2,2,2-trifluoroethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

269.93033 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 270.93761 147.8
[M+Na]+ 292.91955 161.1
[M-H]- 268.92305 149.8
[M+NH4]+ 287.96415 168.0
[M+K]+ 308.89349 149.4
[M+H-H2O]+ 252.92759 145.4
[M+HCOO]- 314.92853 163.9
[M+CH3COO]- 328.94418 193.2
[M+Na-2H]- 290.90500 152.7
[M]+ 269.92978 161.4
[M]- 269.93088 161.4
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