CID 58212912

1-bromo-3-[4-(trifluoromethoxy)phenyl]propan-2-one

Structural Information

Molecular Formula
C10H8BrF3O2
SMILES
C1=CC(=CC=C1CC(=O)CBr)OC(F)(F)F
InChI
InChI=1S/C10H8BrF3O2/c11-6-8(15)5-7-1-3-9(4-2-7)16-10(12,13)14/h1-4H,5-6H2
InChIKey
YLXBCNRZLWWMPI-UHFFFAOYSA-N
Compound name
1-bromo-3-[4-(trifluoromethoxy)phenyl]propan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

295.96597 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.97325 157.0
[M+Na]+ 318.95519 168.5
[M-H]- 294.95869 159.5
[M+NH4]+ 313.99979 176.0
[M+K]+ 334.92913 157.2
[M+H-H2O]+ 278.96323 154.7
[M+HCOO]- 340.96417 173.7
[M+CH3COO]- 354.97982 196.9
[M+Na-2H]- 316.94064 162.1
[M]+ 295.96542 173.5
[M]- 295.96652 173.5
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