CID 198388

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

Structural Information

Molecular Formula
C8H14O3
SMILES
CCCC12COC(OC1)OC2
InChI
InChI=1S/C8H14O3/c1-2-3-8-4-9-7(10-5-8)11-6-8/h7H,2-6H2,1H3
InChIKey
OJHDPDDCXDBZOQ-UHFFFAOYSA-N
Compound name
4-propyl-2,6,7-trioxabicyclo[2.2.2]octane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

158.0943 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 159.101576 128.7
[M+Na]+ 181.083518 133.8
[M-H]- 157.087024 127.7
[M+NH4]+ 176.128123 152.0
[M+K]+ 197.057458 136.6
[M+H-H2O]+ 141.091560 124.2
[M+HCOO]- 203.092501 139.1
[M+CH3COO]- 217.108151 140.9
[M+Na-2H]- 179.068966 144.6
[M]+ 158.09375142 133.6
[M]- 158.09484858 133.6
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