CID 58984

4,6-nonanedione, 2,8-bis(trifluoromethyl)-2,8-dihydroxy-1,1,1,9,9,9-hexafluoro-

Structural Information

Molecular Formula
C11H8F12O4
SMILES
C(C(=O)CC(C(F)(F)F)(C(F)(F)F)O)C(=O)CC(C(F)(F)F)(C(F)(F)F)O
InChI
InChI=1S/C11H8F12O4/c12-8(13,14)6(26,9(15,16)17)2-4(24)1-5(25)3-7(27,10(18,19)20)11(21,22)23/h26-27H,1-3H2
InChIKey
FXKRUMSLBBAAEF-UHFFFAOYSA-N
Compound name
1,1,1,9,9,9-hexafluoro-2,8-dihydroxy-2,8-bis(trifluoromethyl)nonane-4,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

432.0231 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.03038 158.6
[M+Na]+ 455.01232 164.2
[M-H]- 431.01582 165.4
[M+NH4]+ 450.05692 166.2
[M+K]+ 470.98626 168.1
[M+H-H2O]+ 415.02036 150.1
[M+HCOO]- 477.02130 174.0
[M+CH3COO]- 491.03695 219.2
[M+Na-2H]- 452.99777 156.0
[M]+ 432.02255 156.3
[M]- 432.02365 156.3
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.