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

2
Patents

226.02286 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.030136 137.3
[M+Na]+ 249.012078 146.2
[M-H]- 225.015584 129.2
[M+NH4]+ 244.056683 155.1
[M+K]+ 264.986018 144.7
[M+H-H2O]+ 209.020120 128.2
[M+HCOO]- 271.021061 148.4
[M+CH3COO]- 285.036711 189.9
[M+Na-2H]- 246.997526 141.4
[M]+ 226.02231142 127.6
[M]- 226.02340858 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