CID 77843

1,4-diethyl-2,6,7-trioxabicyclo[2.2.2]octane

Structural Information

Molecular Formula
C9H16O3
SMILES
CCC12COC(OC1)(OC2)CC
InChI
InChI=1S/C9H16O3/c1-3-8-5-10-9(4-2,11-6-8)12-7-8/h3-7H2,1-2H3
InChIKey
VYRWKGJBKMJWMF-UHFFFAOYSA-N
Compound name
1,4-diethyl-2,6,7-trioxabicyclo[2.2.2]octane
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

28
Patents

172.10994 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.11722 133.8
[M+Na]+ 195.09916 139.5
[M-H]- 171.10266 132.9
[M+NH4]+ 190.14376 158.4
[M+K]+ 211.07310 142.1
[M+H-H2O]+ 155.10720 129.0
[M+HCOO]- 217.10814 143.7
[M+CH3COO]- 231.12379 145.9
[M+Na-2H]- 193.08461 149.9
[M]+ 172.10939 139.3
[M]- 172.11049 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