CID 57458796

1232407-41-8

Structural Information

Molecular Formula
C9H6BrF3O
SMILES
CC(=O)C1=C(C=CC(=C1)C(F)(F)F)Br
InChI
InChI=1S/C9H6BrF3O/c1-5(14)7-4-6(9(11,12)13)2-3-8(7)10/h2-4H,1H3
InChIKey
GBKOKZGIXQZTPC-UHFFFAOYSA-N
Compound name
1-[2-bromo-5-(trifluoromethyl)phenyl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

36
Patents

265.9554 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 266.96268 148.4
[M+Na]+ 288.94462 161.3
[M-H]- 264.94812 151.6
[M+NH4]+ 283.98922 168.9
[M+K]+ 304.91856 149.7
[M+H-H2O]+ 248.95266 146.7
[M+HCOO]- 310.95360 165.3
[M+CH3COO]- 324.96925 193.3
[M+Na-2H]- 286.93007 153.5
[M]+ 265.95485 163.6
[M]- 265.95595 163.6
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