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]+ 244.96080 142.0
[M+Na]+ 266.94274 153.4
[M-H]- 242.94624 147.2
[M+NH4]+ 261.98734 162.9
[M+K]+ 282.91668 142.7
[M+H-H2O]+ 226.95078 141.4
[M+HCOO]- 288.95172 161.9
[M+CH3COO]- 302.96737 189.2
[M+Na-2H]- 264.92819 147.4
[M]+ 243.95297 159.9
[M]- 243.95407 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.