CID 199429

4-ethyl-2,6,7-trioxabicyclo[2.2.2]octane

Structural Information

Molecular Formula
C7H12O3
SMILES
CCC12COC(OC1)OC2
InChI
InChI=1S/C7H12O3/c1-2-7-3-8-6(9-4-7)10-5-7/h6H,2-5H2,1H3
InChIKey
IGRGZFDQPRQUMK-UHFFFAOYSA-N
Compound name
4-ethyl-2,6,7-trioxabicyclo[2.2.2]octane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

25
Patents

144.07864 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 145.08592 123.9
[M+Na]+ 167.06786 129.4
[M-H]- 143.07136 123.1
[M+NH4]+ 162.11246 147.7
[M+K]+ 183.04180 132.4
[M+H-H2O]+ 127.07590 119.5
[M+HCOO]- 189.07684 134.6
[M+CH3COO]- 203.09249 136.5
[M+Na-2H]- 165.05331 140.3
[M]+ 144.07809 128.4
[M]- 144.07919 128.4
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