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

151
Patents

158.0943 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 159.101576 129.0
[M+Na]+ 181.083518 135.2
[M-H]- 157.087024 128.4
[M+NH4]+ 176.128123 154.2
[M+K]+ 197.057458 138.0
[M+H-H2O]+ 141.091560 124.4
[M+HCOO]- 203.092501 139.2
[M+CH3COO]- 217.108151 141.5
[M+Na-2H]- 179.068966 145.7
[M]+ 158.09375142 134.2
[M]- 158.09484858 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