CID 5273791

Chembl179030

Structural Information

Molecular Formula
C21H15NO5
SMILES
CN1CC2=C(C1=O)C(=C3C(=C2)C=CC4=C3OCO4)C5=CC6=C(C=C5)OCO6
InChI
InChI=1S/C21H15NO5/c1-22-8-13-6-11-3-5-15-20(27-10-25-15)18(11)17(19(13)21(22)23)12-2-4-14-16(7-12)26-9-24-14/h2-7H,8-10H2,1H3
InChIKey
XTNIILWMXDHBKW-UHFFFAOYSA-N
Compound name
10-(1,3-benzodioxol-5-yl)-8-methyl-7H-[1,3]benzodioxolo[6,7-f]isoindol-9-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

361.09503 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.10231 177.8
[M+Na]+ 384.08425 188.8
[M-H]- 360.08775 190.6
[M+NH4]+ 379.12885 193.1
[M+K]+ 400.05819 188.2
[M+H-H2O]+ 344.09229 174.5
[M+HCOO]- 406.09323 192.4
[M+CH3COO]- 420.10888 190.3
[M+Na-2H]- 382.06970 178.3
[M]+ 361.09448 184.1
[M]- 361.09558 184.1
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