CID 2782532

136909-72-3

Structural Information

Molecular Formula
C6H5F7O
SMILES
CC(=O)CC(C(C(F)(F)F)(F)F)(F)F
InChI
InChI=1S/C6H5F7O/c1-3(14)2-4(7,8)5(9,10)6(11,12)13/h2H2,1H3
InChIKey
HXAYZDVVQAKLDA-UHFFFAOYSA-N
Compound name
4,4,5,5,6,6,6-heptafluorohexan-2-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

5
Patents

226.02286 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.03014 137.3
[M+Na]+ 249.01208 146.2
[M-H]- 225.01558 129.2
[M+NH4]+ 244.05668 155.1
[M+K]+ 264.98602 144.7
[M+H-H2O]+ 209.02012 128.2
[M+HCOO]- 271.02106 148.4
[M+CH3COO]- 285.03671 189.9
[M+Na-2H]- 246.99753 141.4
[M]+ 226.02231 127.6
[M]- 226.02341 127.6
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