CID 198393

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

Structural Information

Molecular Formula
C10H18O3
SMILES
CCCCC12COC(OC1)(OC2)C
InChI
InChI=1S/C10H18O3/c1-3-4-5-10-6-11-9(2,12-7-10)13-8-10/h3-8H2,1-2H3
InChIKey
PWBMZWHIKQIZNP-UHFFFAOYSA-N
Compound name
4-butyl-1-methyl-2,6,7-trioxabicyclo[2.2.2]octane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

186.1256 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 187.13288 138.6
[M+Na]+ 209.11482 143.9
[M-H]- 185.11832 137.5
[M+NH4]+ 204.15942 162.6
[M+K]+ 225.08876 146.2
[M+H-H2O]+ 169.12286 133.6
[M+HCOO]- 231.12380 148.1
[M+CH3COO]- 245.13945 150.2
[M+Na-2H]- 207.10027 154.1
[M]+ 186.12505 144.4
[M]- 186.12615 144.4
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.