CID 82130419

3-bromo-1-(4-fluorophenyl)propane-1,2-dione

Structural Information

Molecular Formula
C9H6BrFO2
SMILES
C1=CC(=CC=C1C(=O)C(=O)CBr)F
InChI
InChI=1S/C9H6BrFO2/c10-5-8(12)9(13)6-1-3-7(11)4-2-6/h1-4H,5H2
InChIKey
HQYIMMXVRBCQSB-UHFFFAOYSA-N
Compound name
3-bromo-1-(4-fluorophenyl)propane-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

243.95352 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.960796 142.0
[M+Na]+ 266.942738 153.4
[M-H]- 242.946244 147.2
[M+NH4]+ 261.987343 162.9
[M+K]+ 282.916678 142.7
[M+H-H2O]+ 226.950780 141.4
[M+HCOO]- 288.951721 161.9
[M+CH3COO]- 302.967371 189.2
[M+Na-2H]- 264.928186 147.4
[M]+ 243.95297142 159.9
[M]- 243.95406858 159.9
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.