CID 5273783

Chembl179140

Structural Information

Molecular Formula
C20H11NO6
SMILES
C1OC2=C(O1)C=C(C=C2)C3=C4C(=CC5=C3C(=O)NC5=O)C=CC6=C4OCO6
InChI
InChI=1S/C20H11NO6/c22-19-11-5-9-2-4-13-18(27-8-25-13)16(9)15(17(11)20(23)21-19)10-1-3-12-14(6-10)26-7-24-12/h1-6H,7-8H2,(H,21,22,23)
InChIKey
BKIXKBUXQUXJOF-UHFFFAOYSA-N
Compound name
10-(1,3-benzodioxol-5-yl)-[1,3]benzodioxolo[7,6-f]isoindole-7,9-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

7
Patents

361.05862 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.06590 174.1
[M+Na]+ 384.04784 185.1
[M-H]- 360.05134 185.9
[M+NH4]+ 379.09244 188.6
[M+K]+ 400.02178 184.2
[M+H-H2O]+ 344.05588 171.3
[M+HCOO]- 406.05682 187.9
[M+CH3COO]- 420.07247 186.4
[M+Na-2H]- 382.03329 175.3
[M]+ 361.05807 179.4
[M]- 361.05917 179.4
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