CID 198390

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

Structural Information

Molecular Formula
C9H16O3
SMILES
CCCCC12COC(OC1)OC2
InChI
InChI=1S/C9H16O3/c1-2-3-4-9-5-10-8(11-6-9)12-7-9/h8H,2-7H2,1H3
InChIKey
OSBWYCCOJZJUDQ-UHFFFAOYSA-N
Compound name
4-butyl-2,6,7-trioxabicyclo[2.2.2]octane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

172.10994 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.117216 133.6
[M+Na]+ 195.099158 138.2
[M-H]- 171.102664 132.4
[M+NH4]+ 190.143763 156.3
[M+K]+ 211.073098 140.8
[M+H-H2O]+ 155.107200 128.8
[M+HCOO]- 217.108141 143.6
[M+CH3COO]- 231.123791 145.3
[M+Na-2H]- 193.084606 148.9
[M]+ 172.10939142 138.7
[M]- 172.11048858 138.7
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