CID 199489

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

Structural Information

Molecular Formula
C10H18O3
SMILES
CCCC12COC(OC1)(OC2)CC
InChI
InChI=1S/C10H18O3/c1-3-5-9-6-11-10(4-2,12-7-9)13-8-9/h3-8H2,1-2H3
InChIKey
VGFUVDWXQCGGJI-UHFFFAOYSA-N
Compound name
1-ethyl-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

186.1256 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 187.132876 138.6
[M+Na]+ 209.114818 143.9
[M-H]- 185.118324 137.5
[M+NH4]+ 204.159423 162.6
[M+K]+ 225.088758 146.2
[M+H-H2O]+ 169.122860 133.6
[M+HCOO]- 231.123801 148.1
[M+CH3COO]- 245.139451 150.2
[M+Na-2H]- 207.100266 154.1
[M]+ 186.12505142 144.4
[M]- 186.12614858 144.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

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