CID 44818833

845538-59-2

Structural Information

Molecular Formula
C7H5BrFNO
SMILES
C1=CN=CC(=C1C(=O)CBr)F
InChI
InChI=1S/C7H5BrFNO/c8-3-7(11)5-1-2-10-4-6(5)9/h1-2,4H,3H2
InChIKey
CEHIFHQKUBKPGA-UHFFFAOYSA-N
Compound name
2-bromo-1-(3-fluoropyridin-4-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

47
Patents

216.95386 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.96114 133.9
[M+Na]+ 239.94308 146.3
[M-H]- 215.94658 138.0
[M+NH4]+ 234.98768 154.9
[M+K]+ 255.91702 135.7
[M+H-H2O]+ 199.95112 133.1
[M+HCOO]- 261.95206 153.9
[M+CH3COO]- 275.96771 184.2
[M+Na-2H]- 237.92853 141.8
[M]+ 216.95331 151.7
[M]- 216.95441 151.7
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

patents stripe