CID 54592804

4-(iodomethyl)-1,3-dioxane

Structural Information

Molecular Formula
C5H9IO2
SMILES
C1COCOC1CI
InChI
InChI=1S/C5H9IO2/c6-3-5-1-2-7-4-8-5/h5H,1-4H2
InChIKey
GYIGHSHTOHPLOL-UHFFFAOYSA-N
Compound name
4-(iodomethyl)-1,3-dioxane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

227.96474 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.972016 133.7
[M+Na]+ 250.953958 132.5
[M-H]- 226.957464 130.9
[M+NH4]+ 245.998563 148.2
[M+K]+ 266.927898 140.4
[M+H-H2O]+ 210.962000 124.9
[M+HCOO]- 272.962941 148.6
[M+CH3COO]- 286.978591 176.6
[M+Na-2H]- 248.939406 130.0
[M]+ 227.96419142 129.5
[M]- 227.96528858 129.5
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.