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

1
Patents

198.04924 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.056516 136.3
[M+Na]+ 221.038458 145.3
[M-H]- 197.041964 137.8
[M+NH4]+ 216.083063 155.7
[M+K]+ 237.012398 143.1
[M+H-H2O]+ 181.046500 129.1
[M+HCOO]- 243.047441 157.3
[M+CH3COO]- 257.063091 186.1
[M+Na-2H]- 219.023906 139.0
[M]+ 198.04869142 135.2
[M]- 198.04978858 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