CID 687628

5-[(5-iodofuran-2-yl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

Structural Information

Molecular Formula
C11H9IO5
SMILES
CC1(OC(=O)C(=CC2=CC=C(O2)I)C(=O)O1)C
InChI
InChI=1S/C11H9IO5/c1-11(2)16-9(13)7(10(14)17-11)5-6-3-4-8(12)15-6/h3-5H,1-2H3
InChIKey
COVGXCJCQUSUJH-UHFFFAOYSA-N
Compound name
5-[(5-iodofuran-2-yl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

3
Patents

347.94946 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.95674 158.1
[M+Na]+ 370.93868 161.0
[M-H]- 346.94218 160.2
[M+NH4]+ 365.98328 170.9
[M+K]+ 386.91262 167.7
[M+H-H2O]+ 330.94672 150.2
[M+HCOO]- 392.94766 173.3
[M+CH3COO]- 406.96331 197.3
[M+Na-2H]- 368.92413 151.4
[M]+ 347.94891 158.7
[M]- 347.95001 158.7
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

patents stripe