CID 114964311

1-(2-bromo-5-fluorophenyl)but-3-en-1-one

Structural Information

Molecular Formula
C10H8BrFO
SMILES
C=CCC(=O)C1=C(C=CC(=C1)F)Br
InChI
InChI=1S/C10H8BrFO/c1-2-3-10(13)8-6-7(12)4-5-9(8)11/h2,4-6H,1,3H2
InChIKey
WMNLTJUFGCPNIW-UHFFFAOYSA-N
Compound name
1-(2-bromo-5-fluorophenyl)but-3-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

241.97426 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 242.98154 142.5
[M+Na]+ 264.96348 154.8
[M-H]- 240.96698 147.9
[M+NH4]+ 260.00808 163.9
[M+K]+ 280.93742 142.9
[M+H-H2O]+ 224.97152 142.1
[M+HCOO]- 286.97246 162.8
[M+CH3COO]- 300.98811 190.5
[M+Na-2H]- 262.94893 148.0
[M]+ 241.97371 160.4
[M]- 241.97481 160.4
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.