CID 175762

1-ethynyl-4-tert-butylbicycloorthocarboxylate

Structural Information

Molecular Formula
C11H16O3
SMILES
CC(C)(C)C12COC(OC1)(OC2)C#C
InChI
InChI=1S/C11H16O3/c1-5-11-12-6-10(7-13-11,8-14-11)9(2,3)4/h1H,6-8H2,2-4H3
InChIKey
MIKOLWYFKPQXQJ-UHFFFAOYSA-N
Compound name
4-tert-butyl-1-ethynyl-2,6,7-trioxabicyclo[2.2.2]octane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

196.10994 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.117216 142.1
[M+Na]+ 219.099158 152.3
[M-H]- 195.102664 141.0
[M+NH4]+ 214.143763 163.8
[M+K]+ 235.073098 147.9
[M+H-H2O]+ 179.107200 132.8
[M+HCOO]- 241.108141 146.5
[M+CH3COO]- 255.123791 152.6
[M+Na-2H]- 217.084606 156.7
[M]+ 196.10939142 142.1
[M]- 196.11048858 142.1
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.