CID 155398

1-ethyl-4-tert-butylbicycloorthocarboxylate

Structural Information

Molecular Formula
C11H20O3
SMILES
CCC12OCC(CO1)(CO2)C(C)(C)C
InChI
InChI=1S/C11H20O3/c1-5-11-12-6-10(7-13-11,8-14-11)9(2,3)4/h5-8H2,1-4H3
InChIKey
BETCWCIQIZIREC-UHFFFAOYSA-N
Compound name
4-tert-butyl-1-ethyl-2,6,7-trioxabicyclo[2.2.2]octane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

200.14125 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.14853 145.1
[M+Na]+ 223.13047 150.5
[M-H]- 199.13397 144.0
[M+NH4]+ 218.17507 168.8
[M+K]+ 239.10441 153.1
[M+H-H2O]+ 183.13851 140.9
[M+HCOO]- 245.13945 152.7
[M+CH3COO]- 259.15510 188.3
[M+Na-2H]- 221.11592 161.1
[M]+ 200.14070 150.8
[M]- 200.14180 150.8
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.