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]+ 201.148526 145.1
[M+Na]+ 223.130468 150.5
[M-H]- 199.133974 144.0
[M+NH4]+ 218.175073 168.8
[M+K]+ 239.104408 153.1
[M+H-H2O]+ 183.138510 140.9
[M+HCOO]- 245.139451 152.7
[M+CH3COO]- 259.155101 188.3
[M+Na-2H]- 221.115916 161.1
[M]+ 200.14070142 150.8
[M]- 200.14179858 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.