CID 155390

70636-95-2

Structural Information

Molecular Formula
C12H22O3
SMILES
CCCC12OCC(CO1)(CO2)C(C)(C)C
InChI
InChI=1S/C12H22O3/c1-5-6-12-13-7-11(8-14-12,9-15-12)10(2,3)4/h5-9H2,1-4H3
InChIKey
FQIMECQOOZKMKC-UHFFFAOYSA-N
Compound name
4-tert-butyl-1-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

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.164166 149.9
[M+Na]+ 237.146108 154.8
[M-H]- 213.149614 148.6
[M+NH4]+ 232.190713 173.0
[M+K]+ 253.120048 157.2
[M+H-H2O]+ 197.154150 145.5
[M+HCOO]- 259.155091 157.1
[M+CH3COO]- 273.170741 191.2
[M+Na-2H]- 235.131556 165.3
[M]+ 214.15634142 155.9
[M]- 214.15743858 155.9
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.