CID 2736170

3,5-bis(trifluoromethyl)phenacyl bromide

Structural Information

Molecular Formula
C10H5BrF6O
SMILES
C1=C(C=C(C=C1C(F)(F)F)C(F)(F)F)C(=O)CBr
InChI
InChI=1S/C10H5BrF6O/c11-4-8(18)5-1-6(9(12,13)14)3-7(2-5)10(15,16)17/h1-3H,4H2
InChIKey
ZEKBFXJTIAEUOF-UHFFFAOYSA-N
Compound name
1-[3,5-bis(trifluoromethyl)phenyl]-2-bromoethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

213
Patents

333.9428 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.950076 166.2
[M+Na]+ 356.932018 179.1
[M-H]- 332.935524 165.5
[M+NH4]+ 351.976623 183.8
[M+K]+ 372.905958 166.5
[M+H-H2O]+ 316.940060 161.9
[M+HCOO]- 378.941001 178.0
[M+CH3COO]- 392.956651 204.0
[M+Na-2H]- 354.917466 169.1
[M]+ 333.94225142 177.0
[M]- 333.94334858 177.0
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