CID 59159

101952-35-6

Structural Information

Molecular Formula
C11H8F12O4
SMILES
CC(=O)OC(CC(=O)CC(C(F)(F)F)(C(F)(F)F)O)(C(F)(F)F)C(F)(F)F
InChI
InChI=1S/C11H8F12O4/c1-4(24)27-7(10(18,19)20,11(21,22)23)3-5(25)2-6(26,8(12,13)14)9(15,16)17/h26H,2-3H2,1H3
InChIKey
GXWCKSWSEYVETB-UHFFFAOYSA-N
Compound name
[1,1,1,7,7,7-hexafluoro-6-hydroxy-4-oxo-2,6-bis(trifluoromethyl)heptan-2-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

432.0231 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.03038 160.5
[M+Na]+ 455.01232 167.1
[M-H]- 431.01582 167.9
[M+NH4]+ 450.05692 170.2
[M+K]+ 470.98626 170.9
[M+H-H2O]+ 415.02036 153.1
[M+HCOO]- 477.02130 177.5
[M+CH3COO]- 491.03695 220.9
[M+Na-2H]- 452.99777 158.6
[M]+ 432.02255 159.4
[M]- 432.02365 159.4
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.