CID 90802636

Dtxsid40895735

Structural Information

Molecular Formula
C8F16O2
SMILES
C(=O)(C(C(C(F)(F)F)(F)F)(F)F)OC(C(F)(F)F)(C(F)(F)F)C(F)(F)F
InChI
InChI=1S/C8F16O2/c9-2(10,4(11,12)8(22,23)24)1(25)26-3(5(13,14)15,6(16,17)18)7(19,20)21
InChIKey
NIYMBGWRZNLLKB-UHFFFAOYSA-N
Compound name
[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl] 2,2,3,3,4,4,4-heptafluorobutanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

431.9643 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 432.97158 178.5
[M+Na]+ 454.95352 160.6
[M-H]- 430.95702 160.4
[M+NH4]+ 449.99812 163.3
[M+K]+ 470.92746 185.9
[M+H-H2O]+ 414.96156 163.8
[M+HCOO]- 476.96250 173.8
[M+CH3COO]- 490.97815 223.6
[M+Na-2H]- 452.93897 180.9
[M]+ 431.96375 152.0
[M]- 431.96485 152.0
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