CID 198394

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

Structural Information

Molecular Formula
C9H16O3
SMILES
CCCC12OCC(CO1)(CO2)C
InChI
InChI=1S/C9H16O3/c1-3-4-9-10-5-8(2,6-11-9)7-12-9/h3-7H2,1-2H3
InChIKey
NAMVLDMVIBVZTB-UHFFFAOYSA-N
Compound name
4-methyl-1-propyl-2,6,7-trioxabicyclo[2.2.2]octane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

172.10994 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.117216 133.8
[M+Na]+ 195.099158 139.5
[M-H]- 171.102664 132.9
[M+NH4]+ 190.143763 158.4
[M+K]+ 211.073098 142.1
[M+H-H2O]+ 155.107200 129.0
[M+HCOO]- 217.108141 143.7
[M+CH3COO]- 231.123791 145.9
[M+Na-2H]- 193.084606 149.9
[M]+ 172.10939142 139.3
[M]- 172.11048858 139.3
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