CID 75067

1,1,1,2,2-pentafluoro-6,6-dimethyl-3,5-heptanedione

Structural Information

Molecular Formula
C9H11F5O2
SMILES
CC(C)(C)C(=O)CC(=O)C(C(F)(F)F)(F)F
InChI
InChI=1S/C9H11F5O2/c1-7(2,3)5(15)4-6(16)8(10,11)9(12,13)14/h4H2,1-3H3
InChIKey
FTTQCEGWFGHNDU-UHFFFAOYSA-N
Compound name
1,1,1,2,2-pentafluoro-6,6-dimethylheptane-3,5-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

111
Patents

246.06792 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.07520 145.5
[M+Na]+ 269.05714 153.4
[M-H]- 245.06064 139.8
[M+NH4]+ 264.10174 162.8
[M+K]+ 285.03108 152.3
[M+H-H2O]+ 229.06518 138.0
[M+HCOO]- 291.06612 157.4
[M+CH3COO]- 305.08177 193.9
[M+Na-2H]- 267.04259 148.6
[M]+ 246.06737 139.9
[M]- 246.06847 139.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe