CID 3053997

70636-97-4

Structural Information

Molecular Formula
C12H22O3
SMILES
CCCCC12OCC(CO1)(CO2)CCC
InChI
InChI=1S/C12H22O3/c1-3-5-7-12-13-8-11(6-4-2,9-14-12)10-15-12/h3-10H2,1-2H3
InChIKey
KSNOATJQGRPSAK-UHFFFAOYSA-N
Compound name
1-butyl-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

214.15689 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.16417 148.1
[M+Na]+ 237.14611 152.5
[M-H]- 213.14961 146.5
[M+NH4]+ 232.19071 171.0
[M+K]+ 253.12005 154.4
[M+H-H2O]+ 197.15415 142.7
[M+HCOO]- 259.15509 156.9
[M+CH3COO]- 273.17074 158.8
[M+Na-2H]- 235.13156 162.5
[M]+ 214.15634 154.5
[M]- 214.15744 154.5
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.