CID 138987803

3-(iodomethyl)-2,8-dioxaspiro[4.5]decan-1-one

Structural Information

Molecular Formula
C9H13IO3
SMILES
C1COCCC12CC(OC2=O)CI
InChI
InChI=1S/C9H13IO3/c10-6-7-5-9(8(11)13-7)1-3-12-4-2-9/h7H,1-6H2
InChIKey
OASLIYGSSVBWCM-UHFFFAOYSA-N
Compound name
3-(iodomethyl)-2,8-dioxaspiro[4.5]decan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

295.99094 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.998216 147.2
[M+Na]+ 318.980158 146.4
[M-H]- 294.983664 146.2
[M+NH4]+ 314.024763 163.0
[M+K]+ 334.954098 152.9
[M+H-H2O]+ 278.988200 138.9
[M+HCOO]- 340.989141 160.5
[M+CH3COO]- 355.004791 186.7
[M+Na-2H]- 316.965606 140.9
[M]+ 295.99039142 142.0
[M]- 295.99148858 142.0
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.