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]+ 215.164166 150.6
[M+Na]+ 237.146108 155.2
[M-H]- 213.149614 149.3
[M+NH4]+ 232.190713 173.7
[M+K]+ 253.120048 158.1
[M+H-H2O]+ 197.154150 146.5
[M+HCOO]- 259.155091 156.8
[M+CH3COO]- 273.170741 192.1
[M+Na-2H]- 235.131556 164.9
[M]+ 214.15634142 156.0
[M]- 214.15743858 156.0
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.