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

0
Patents

172.10994 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.11722 133.6
[M+Na]+ 195.09916 138.2
[M-H]- 171.10266 132.4
[M+NH4]+ 190.14376 156.3
[M+K]+ 211.07310 140.8
[M+H-H2O]+ 155.10720 128.8
[M+HCOO]- 217.10814 143.6
[M+CH3COO]- 231.12379 145.3
[M+Na-2H]- 193.08461 148.9
[M]+ 172.10939 138.7
[M]- 172.11049 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