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]+ 296.99822 146.7
[M+Na]+ 318.98016 146.6
[M-H]- 294.98366 142.3
[M+NH4]+ 314.02476 164.6
[M+K]+ 334.95410 154.1
[M+H-H2O]+ 278.98820 138.3
[M+HCOO]- 340.98914 159.2
[M+CH3COO]- 355.00479 193.6
[M+Na-2H]- 316.96561 144.1
[M]+ 295.99039 159.2
[M]- 295.99149 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.