CID 79021921

725743-40-8

Structural Information

Molecular Formula
C8H5BrClFO
SMILES
C1=CC(=C(C=C1Cl)C(=O)CBr)F
InChI
InChI=1S/C8H5BrClFO/c9-4-8(12)6-3-5(10)1-2-7(6)11/h1-3H,4H2
InChIKey
KHHKWCFGQAYBFK-UHFFFAOYSA-N
Compound name
2-bromo-1-(5-chloro-2-fluorophenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

34
Patents

249.91963 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.926906 139.3
[M+Na]+ 272.908848 153.1
[M-H]- 248.912354 144.9
[M+NH4]+ 267.953453 161.4
[M+K]+ 288.882788 140.3
[M+H-H2O]+ 232.916890 140.0
[M+HCOO]- 294.917831 155.8
[M+CH3COO]- 308.933481 189.2
[M+Na-2H]- 270.894296 145.6
[M]+ 249.91908142 159.0
[M]- 249.92017858 159.0
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