CID 62393555

2-bromo-1-[4-chloro-2-(trifluoromethyl)phenyl]pentan-3-one

Structural Information

Molecular Formula
C12H11BrClF3O
SMILES
CCC(=O)C(CC1=C(C=C(C=C1)Cl)C(F)(F)F)Br
InChI
InChI=1S/C12H11BrClF3O/c1-2-11(18)10(13)5-7-3-4-8(14)6-9(7)12(15,16)17/h3-4,6,10H,2,5H2,1H3
InChIKey
KFZRHPJUTGVIAT-UHFFFAOYSA-N
Compound name
2-bromo-1-[4-chloro-2-(trifluoromethyl)phenyl]pentan-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

341.96338 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.97066 166.1
[M+Na]+ 364.95260 178.5
[M-H]- 340.95610 168.7
[M+NH4]+ 359.99720 184.5
[M+K]+ 380.92654 164.6
[M+H-H2O]+ 324.96064 164.6
[M+HCOO]- 386.96158 176.8
[M+CH3COO]- 400.97723 206.0
[M+Na-2H]- 362.93805 168.2
[M]+ 341.96283 183.7
[M]- 341.96393 183.7
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

No patent data available for this compound.