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

2
Patents

251.96474 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.972016 147.6
[M+Na]+ 274.953958 147.0
[M-H]- 250.957464 146.2
[M+NH4]+ 269.998563 151.8
[M+K]+ 290.927898 156.9
[M+H-H2O]+ 234.962000 133.7
[M+HCOO]- 296.962941 157.4
[M+CH3COO]- 310.978591 210.1
[M+Na-2H]- 272.939406 145.8
[M]+ 251.96419142 169.9
[M]- 251.96528858 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

patents stripe