CID 20561545

2-oxabicyclo[2.2.2]octane, 3-butyl-1,5-dimethyl-

Structural Information

Molecular Formula
C13H24O
SMILES
CCCCC1C2CCC(O1)(CC2C)C
InChI
InChI=1S/C13H24O/c1-4-5-6-12-11-7-8-13(3,14-12)9-10(11)2/h10-12H,4-9H2,1-3H3
InChIKey
SENDFKGNJBUEOA-UHFFFAOYSA-N
Compound name
3-butyl-1,5-dimethyl-2-oxabicyclo[2.2.2]octane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

23
Patents

196.18271 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.189986 148.9
[M+Na]+ 219.171928 153.4
[M-H]- 195.175434 146.3
[M+NH4]+ 214.216533 173.9
[M+K]+ 235.145868 151.9
[M+H-H2O]+ 179.179970 144.2
[M+HCOO]- 241.180911 158.8
[M+CH3COO]- 255.196561 159.4
[M+Na-2H]- 217.157376 158.8
[M]+ 196.18216142 151.8
[M]- 196.18325858 151.8
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