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]+ 197.11722 142.1
[M+Na]+ 219.09916 152.3
[M-H]- 195.10266 141.0
[M+NH4]+ 214.14376 163.8
[M+K]+ 235.07310 147.9
[M+H-H2O]+ 179.10720 132.8
[M+HCOO]- 241.10814 146.5
[M+CH3COO]- 255.12379 152.6
[M+Na-2H]- 217.08461 156.7
[M]+ 196.10939 142.1
[M]- 196.11049 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.