CID 12588957

4,4,5,5,6,6,6-heptafluoro-1-(4-fluorophenyl)hexane-1,3-dione

Structural Information

Molecular Formula
C12H6F8O2
SMILES
C1=CC(=CC=C1C(=O)CC(=O)C(C(C(F)(F)F)(F)F)(F)F)F
InChI
InChI=1S/C12H6F8O2/c13-7-3-1-6(2-4-7)8(21)5-9(22)10(14,15)11(16,17)12(18,19)20/h1-4H,5H2
InChIKey
MLJAMLDEJNIELD-UHFFFAOYSA-N
Compound name
4,4,5,5,6,6,6-heptafluoro-1-(4-fluorophenyl)hexane-1,3-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

334.02402 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.03130 162.3
[M+Na]+ 357.01324 171.2
[M-H]- 333.01674 156.0
[M+NH4]+ 352.05784 175.5
[M+K]+ 372.98718 167.3
[M+H-H2O]+ 317.02128 150.5
[M+HCOO]- 379.02222 171.3
[M+CH3COO]- 393.03787 208.6
[M+Na-2H]- 354.99869 163.7
[M]+ 334.02347 151.9
[M]- 334.02457 151.9
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.