CID 62690338

1-[4-bromo-2-(trifluoromethyl)phenyl]-2,2-dimethylpropan-1-one

Structural Information

Molecular Formula
C12H12BrF3O
SMILES
CC(C)(C)C(=O)C1=C(C=C(C=C1)Br)C(F)(F)F
InChI
InChI=1S/C12H12BrF3O/c1-11(2,3)10(17)8-5-4-7(13)6-9(8)12(14,15)16/h4-6H,1-3H3
InChIKey
ADMIYKQBPLGFLC-UHFFFAOYSA-N
Compound name
1-[4-bromo-2-(trifluoromethyl)phenyl]-2,2-dimethylpropan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

308.00235 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.00963 162.5
[M+Na]+ 330.99157 174.7
[M-H]- 306.99507 165.6
[M+NH4]+ 326.03617 181.6
[M+K]+ 346.96551 162.9
[M+H-H2O]+ 290.99961 160.9
[M+HCOO]- 353.00055 177.0
[M+CH3COO]- 367.01620 201.6
[M+Na-2H]- 328.97702 166.8
[M]+ 308.00180 178.1
[M]- 308.00290 178.1
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