CID 62394081

3-bromo-4-(2,3,4-trifluorophenyl)butan-2-one

Structural Information

Molecular Formula
C10H8BrF3O
SMILES
CC(=O)C(CC1=C(C(=C(C=C1)F)F)F)Br
InChI
InChI=1S/C10H8BrF3O/c1-5(15)7(11)4-6-2-3-8(12)10(14)9(6)13/h2-3,7H,4H2,1H3
InChIKey
SHCZWKXWAAEKFJ-UHFFFAOYSA-N
Compound name
3-bromo-4-(2,3,4-trifluorophenyl)butan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

279.97107 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.97835 151.9
[M+Na]+ 302.96029 164.4
[M-H]- 278.96379 154.9
[M+NH4]+ 298.00489 171.8
[M+K]+ 318.93423 152.7
[M+H-H2O]+ 262.96833 149.6
[M+HCOO]- 324.96927 168.9
[M+CH3COO]- 338.98492 198.4
[M+Na-2H]- 300.94574 154.0
[M]+ 279.97052 167.7
[M]- 279.97162 167.7
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.