CID 43089596

1-(2,6-difluorophenyl)butane-1,3-dione

Structural Information

Molecular Formula
C10H8F2O2
SMILES
CC(=O)CC(=O)C1=C(C=CC=C1F)F
InChI
InChI=1S/C10H8F2O2/c1-6(13)5-9(14)10-7(11)3-2-4-8(10)12/h2-4H,5H2,1H3
InChIKey
RBDFSMWKJKGOGH-UHFFFAOYSA-N
Compound name
1-(2,6-difluorophenyl)butane-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

198.04924 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.05652 136.3
[M+Na]+ 221.03846 145.3
[M-H]- 197.04196 137.8
[M+NH4]+ 216.08306 155.7
[M+K]+ 237.01240 143.1
[M+H-H2O]+ 181.04650 129.1
[M+HCOO]- 243.04744 157.3
[M+CH3COO]- 257.06309 186.1
[M+Na-2H]- 219.02391 139.0
[M]+ 198.04869 135.2
[M]- 198.04979 135.2
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