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

21
Patents

196.18271 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.18999 148.9
[M+Na]+ 219.17193 153.4
[M-H]- 195.17543 146.3
[M+NH4]+ 214.21653 173.9
[M+K]+ 235.14587 151.9
[M+H-H2O]+ 179.17997 144.2
[M+HCOO]- 241.18091 158.8
[M+CH3COO]- 255.19656 159.4
[M+Na-2H]- 217.15738 158.8
[M]+ 196.18216 151.8
[M]- 196.18326 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