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]+ 242.981536 142.5
[M+Na]+ 264.963478 154.8
[M-H]- 240.966984 147.9
[M+NH4]+ 260.008083 163.9
[M+K]+ 280.937418 142.9
[M+H-H2O]+ 224.971520 142.1
[M+HCOO]- 286.972461 162.8
[M+CH3COO]- 300.988111 190.5
[M+Na-2H]- 262.948926 148.0
[M]+ 241.97371142 160.4
[M]- 241.97480858 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.