CID 5273797

Chembl179251

Structural Information

Molecular Formula
C20H11NO7
SMILES
C1OC2=C(O1)C=C(C=C2)C3=C4C(=CC5=C3C(=O)N(C5=O)O)C=CC6=C4OCO6
InChI
InChI=1S/C20H11NO7/c22-19-11-5-9-2-4-13-18(28-8-26-13)16(9)15(17(11)20(23)21(19)24)10-1-3-12-14(6-10)27-7-25-12/h1-6,24H,7-8H2
InChIKey
NMHFVAVWRITTRO-UHFFFAOYSA-N
Compound name
10-(1,3-benzodioxol-5-yl)-8-hydroxy-[1,3]benzodioxolo[7,6-f]isoindole-7,9-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

377.05356 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.06084 177.3
[M+Na]+ 400.04278 188.7
[M-H]- 376.04628 189.5
[M+NH4]+ 395.08738 191.3
[M+K]+ 416.01672 188.7
[M+H-H2O]+ 360.05082 174.9
[M+HCOO]- 422.05176 191.2
[M+CH3COO]- 436.06741 189.8
[M+Na-2H]- 398.02823 178.4
[M]+ 377.05301 184.5
[M]- 377.05411 184.5
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