CID 2782542

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

Structural Information

Molecular Formula
C13H9F7O3
SMILES
COC1=CC=C(C=C1)C(=O)CC(=O)C(C(C(F)(F)F)(F)F)(F)F
InChI
InChI=1S/C13H9F7O3/c1-23-8-4-2-7(3-5-8)9(21)6-10(22)11(14,15)12(16,17)13(18,19)20/h2-5H,6H2,1H3
InChIKey
NAAZVBWIBHEFHC-UHFFFAOYSA-N
Compound name
4,4,5,5,6,6,6-heptafluoro-1-(4-methoxyphenyl)hexane-1,3-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

346.044 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.05128 166.9
[M+Na]+ 369.03322 175.2
[M-H]- 345.03672 161.7
[M+NH4]+ 364.07782 179.7
[M+K]+ 385.00716 172.1
[M+H-H2O]+ 329.04126 155.7
[M+HCOO]- 391.04220 176.9
[M+CH3COO]- 405.05785 210.6
[M+Na-2H]- 367.01867 168.6
[M]+ 346.04345 159.7
[M]- 346.04455 159.7
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.