CID 207931

31185-63-4

Structural Information

Molecular Formula
C8H11F3O3
SMILES
CCC12COC(OC1)(OC2)C(F)(F)F
InChI
InChI=1S/C8H11F3O3/c1-2-6-3-12-8(13-4-6,14-5-6)7(9,10)11/h2-5H2,1H3
InChIKey
SMKAOXUAWFSXSE-UHFFFAOYSA-N
Compound name
4-ethyl-1-(trifluoromethyl)-2,6,7-trioxabicyclo[2.2.2]octane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

212.06602 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.07330 141.5
[M+Na]+ 235.05524 148.5
[M-H]- 211.05874 137.0
[M+NH4]+ 230.09984 164.5
[M+K]+ 251.02918 150.4
[M+H-H2O]+ 195.06328 134.9
[M+HCOO]- 257.06422 147.1
[M+CH3COO]- 271.07987 152.3
[M+Na-2H]- 233.04069 157.2
[M]+ 212.06547 142.9
[M]- 212.06657 142.9
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.