CID 3053991

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

Structural Information

Molecular Formula
C11H20O3
SMILES
CCCCC12COC(OC1)(OC2)CC
InChI
InChI=1S/C11H20O3/c1-3-5-6-10-7-12-11(4-2,13-8-10)14-9-10/h3-9H2,1-2H3
InChIKey
PMJVLYQOHQVPNT-UHFFFAOYSA-N
Compound name
4-butyl-1-ethyl-2,6,7-trioxabicyclo[2.2.2]octane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

200.14125 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.14853 143.4
[M+Na]+ 223.13047 148.2
[M-H]- 199.13397 142.0
[M+NH4]+ 218.17507 166.8
[M+K]+ 239.10441 150.3
[M+H-H2O]+ 183.13851 138.2
[M+HCOO]- 245.13945 152.5
[M+CH3COO]- 259.15510 154.5
[M+Na-2H]- 221.11592 158.3
[M]+ 200.14070 149.5
[M]- 200.14180 149.5
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

No patent data available for this compound.