CID 137964744

Ethyl 1-(iodomethyl)-2-oxabicyclo[2.1.1]hexane-4-carboxylate

Structural Information

Molecular Formula
C9H13IO3
SMILES
CCOC(=O)C12CC(C1)(OC2)CI
InChI
InChI=1S/C9H13IO3/c1-2-12-7(11)8-3-9(4-8,5-10)13-6-8/h2-6H2,1H3
InChIKey
BBLQDUOYQYJQRA-UHFFFAOYSA-N
Compound name
ethyl 1-(iodomethyl)-2-oxabicyclo[2.1.1]hexane-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

295.99094 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.998216 146.7
[M+Na]+ 318.980158 146.6
[M-H]- 294.983664 142.3
[M+NH4]+ 314.024763 164.6
[M+K]+ 334.954098 154.1
[M+H-H2O]+ 278.988200 138.3
[M+HCOO]- 340.989141 159.2
[M+CH3COO]- 355.004791 193.6
[M+Na-2H]- 316.965606 144.1
[M]+ 295.99039142 159.2
[M]- 295.99148858 159.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.