CID 155389

1-isopropyl-4-tert-butylbicycloorthocarboxylate

Structural Information

Molecular Formula
C12H22O3
SMILES
CC(C)C12OCC(CO1)(CO2)C(C)(C)C
InChI
InChI=1S/C12H22O3/c1-9(2)12-13-6-11(7-14-12,8-15-12)10(3,4)5/h9H,6-8H2,1-5H3
InChIKey
RUKBUVLRBAAZOT-UHFFFAOYSA-N
Compound name
4-tert-butyl-1-propan-2-yl-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

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.16417 150.4
[M+Na]+ 237.14611 159.5
[M+NH4]+ 232.19071 162.8
[M+K]+ 253.12005 151.6
[M-H]- 213.14961 151.3
[M+Na-2H]- 235.13156 149.2
[M]+ 214.15634 152.4
[M]- 214.15744 152.4
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.