CID 5273796

Chembl175937

Structural Information

Molecular Formula
C21H17NO5
SMILES
COC1=C(C=C(C=C1)C2=C3C(=CC4=C2CNC4=O)C=CC5=C3OCO5)OC
InChI
InChI=1S/C21H17NO5/c1-24-15-5-3-12(8-17(15)25-2)18-14-9-22-21(23)13(14)7-11-4-6-16-20(19(11)18)27-10-26-16/h3-8H,9-10H2,1-2H3,(H,22,23)
InChIKey
UJOQKCXTEOWXBW-UHFFFAOYSA-N
Compound name
10-(3,4-dimethoxyphenyl)-8,9-dihydro-[1,3]benzodioxolo[7,6-f]isoindol-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

363.1107 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.11798 181.9
[M+Na]+ 386.09992 191.9
[M-H]- 362.10342 191.1
[M+NH4]+ 381.14452 196.6
[M+K]+ 402.07386 189.0
[M+H-H2O]+ 346.10796 175.5
[M+HCOO]- 408.10890 197.9
[M+CH3COO]- 422.12455 193.4
[M+Na-2H]- 384.08537 183.7
[M]+ 363.11015 187.1
[M]- 363.11125 187.1
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