CID 165991808

4,4-difluoro-1-(oxan-4-yl)butane-1,3-dione

Structural Information

Molecular Formula
C9H12F2O3
SMILES
C1COCCC1C(=O)CC(=O)C(F)F
InChI
InChI=1S/C9H12F2O3/c10-9(11)8(13)5-7(12)6-1-3-14-4-2-6/h6,9H,1-5H2
InChIKey
AAQRLFNSOVCSBA-UHFFFAOYSA-N
Compound name
4,4-difluoro-1-(oxan-4-yl)butane-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

206.07545 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.08273 142.7
[M+Na]+ 229.06467 146.9
[M-H]- 205.06817 143.1
[M+NH4]+ 224.10927 159.4
[M+K]+ 245.03861 147.4
[M+H-H2O]+ 189.07271 135.1
[M+HCOO]- 251.07365 157.9
[M+CH3COO]- 265.08930 184.8
[M+Na-2H]- 227.05012 144.0
[M]+ 206.07490 137.5
[M]- 206.07600 137.5
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.