CID 13179261

89129-70-4

Structural Information

Molecular Formula
C8H5F9O3
SMILES
COC(=O)CC(=O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C8H5F9O3/c1-20-4(19)2-3(18)5(9,10)6(11,12)7(13,14)8(15,16)17/h2H2,1H3
InChIKey
DYOGLAIQTPPUBH-UHFFFAOYSA-N
Compound name
methyl 4,4,5,5,6,6,7,7,7-nonafluoro-3-oxoheptanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

320.0095 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.01678 154.9
[M+Na]+ 342.99872 163.6
[M-H]- 319.00222 144.6
[M+NH4]+ 338.04332 168.6
[M+K]+ 358.97266 162.1
[M+H-H2O]+ 303.00676 144.2
[M+HCOO]- 365.00770 161.5
[M+CH3COO]- 379.02335 205.1
[M+Na-2H]- 340.98417 157.4
[M]+ 320.00895 143.9
[M]- 320.01005 143.9
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.