CID 199430

1-ethyl-4-methyl-2,6,7-trioxabicyclo(2.2.2)octane

Structural Information

Molecular Formula
C8H14O3
SMILES
CCC12OCC(CO1)(CO2)C
InChI
InChI=1S/C8H14O3/c1-3-8-9-4-7(2,5-10-8)6-11-8/h3-6H2,1-2H3
InChIKey
VEMOPKXHRIMRPR-UHFFFAOYSA-N
Compound name
1-ethyl-4-methyl-2,6,7-trioxabicyclo[2.2.2]octane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

207
Patents

158.0943 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 159.10158 129.0
[M+Na]+ 181.08352 135.2
[M-H]- 157.08702 128.4
[M+NH4]+ 176.12812 154.2
[M+K]+ 197.05746 138.0
[M+H-H2O]+ 141.09156 124.4
[M+HCOO]- 203.09250 139.2
[M+CH3COO]- 217.10815 141.5
[M+Na-2H]- 179.06897 145.7
[M]+ 158.09375 134.2
[M]- 158.09485 134.2
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