CID 5273812

Chembl362015

Structural Information

Molecular Formula
C20H11IO6
SMILES
C1C2=C(C=C3C(=CC4=C(C3=C2C5=CC6=C(C=C5)OCO6)OCO4)I)C(=O)O1
InChI
InChI=1S/C20H11IO6/c21-13-5-16-19(27-8-26-16)18-11(13)4-10-12(6-23-20(10)22)17(18)9-1-2-14-15(3-9)25-7-24-14/h1-5H,6-8H2
InChIKey
UOAUOAILDMUAOA-UHFFFAOYSA-N
Compound name
10-(1,3-benzodioxol-5-yl)-5-iodo-9H-[2]benzofuro[6,5-g][1,3]benzodioxol-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

473.96005 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 474.96733 177.8
[M+Na]+ 496.94927 182.3
[M-H]- 472.95277 184.8
[M+NH4]+ 491.99387 188.3
[M+K]+ 512.92321 188.5
[M+H-H2O]+ 456.95731 173.0
[M+HCOO]- 518.95825 188.5
[M+CH3COO]- 532.97390 186.9
[M+Na-2H]- 494.93472 169.8
[M]+ 473.95950 182.4
[M]- 473.96060 182.4
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