CID 85638589

Methyl 3-iodobicyclo[1.1.1]pentane-1-carboxylate

Structural Information

Molecular Formula
C7H9IO2
SMILES
COC(=O)C12CC(C1)(C2)I
InChI
InChI=1S/C7H9IO2/c1-10-5(9)6-2-7(8,3-6)4-6/h2-4H2,1H3
InChIKey
SXXSNAPYRXGOMD-UHFFFAOYSA-N
Compound name
methyl 3-iodobicyclo[1.1.1]pentane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

251.96474 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.97202 147.6
[M+Na]+ 274.95396 147.0
[M-H]- 250.95746 146.2
[M+NH4]+ 269.99856 151.8
[M+K]+ 290.92790 156.9
[M+H-H2O]+ 234.96200 133.7
[M+HCOO]- 296.96294 157.4
[M+CH3COO]- 310.97859 210.1
[M+Na-2H]- 272.93941 145.8
[M]+ 251.96419 169.9
[M]- 251.96529 169.9
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.