CID 5273809

Chembl175605

Structural Information

Molecular Formula
C20H14N2O6
SMILES
C1OC2=C(O1)C=C(C=C2)C3=C4C(=CC(=C3C(=O)N)C(=O)N)C=CC5=C4OCO5
InChI
InChI=1S/C20H14N2O6/c21-19(23)11-5-9-2-4-13-18(28-8-26-13)16(9)15(17(11)20(22)24)10-1-3-12-14(6-10)27-7-25-12/h1-6H,7-8H2,(H2,21,23)(H2,22,24)
InChIKey
VPLWECLVOOTJKG-UHFFFAOYSA-N
Compound name
9-(1,3-benzodioxol-5-yl)benzo[g][1,3]benzodioxole-7,8-dicarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

378.08517 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.09245 186.0
[M+Na]+ 401.07439 194.0
[M-H]- 377.07789 197.9
[M+NH4]+ 396.11899 197.6
[M+K]+ 417.04833 194.7
[M+H-H2O]+ 361.08243 181.0
[M+HCOO]- 423.08337 202.1
[M+CH3COO]- 437.09902 197.0
[M+Na-2H]- 399.05984 187.9
[M]+ 378.08462 189.7
[M]- 378.08572 189.7
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