CID 5273790

Chembl369844

Structural Information

Molecular Formula
C20H13NO5
SMILES
C1C2=C(C(=C3C(=C2)C=CC4=C3OCO4)C5=CC6=C(C=C5)OCO6)C(=O)N1
InChI
InChI=1S/C20H13NO5/c22-20-18-12(7-21-20)5-10-2-4-14-19(26-9-24-14)17(10)16(18)11-1-3-13-15(6-11)25-8-23-13/h1-6H,7-9H2,(H,21,22)
InChIKey
ZEGRTXSXJBATQW-UHFFFAOYSA-N
Compound name
10-(1,3-benzodioxol-5-yl)-7,8-dihydro-[1,3]benzodioxolo[6,7-f]isoindol-9-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

347.07938 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.08666 171.1
[M+Na]+ 370.06860 181.3
[M-H]- 346.07210 182.5
[M+NH4]+ 365.11320 186.1
[M+K]+ 386.04254 180.3
[M+H-H2O]+ 330.07664 168.0
[M+HCOO]- 392.07758 184.8
[M+CH3COO]- 406.09323 183.3
[M+Na-2H]- 368.05405 172.7
[M]+ 347.07883 175.3
[M]- 347.07993 175.3
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