CID 5273798

Chembl175899

Structural Information

Molecular Formula
C22H14N2O7
SMILES
CC(=O)NN1C(=O)C2=C(C1=O)C(=C3C(=C2)C=CC4=C3OCO4)C5=CC6=C(C=C5)OCO6
InChI
InChI=1S/C22H14N2O7/c1-10(25)23-24-21(26)13-6-11-3-5-15-20(31-9-29-15)18(11)17(19(13)22(24)27)12-2-4-14-16(7-12)30-8-28-14/h2-7H,8-9H2,1H3,(H,23,25)
InChIKey
JLIDFFGZHOMDHM-UHFFFAOYSA-N
Compound name
N-[10-(1,3-benzodioxol-5-yl)-7,9-dioxo-[1,3]benzodioxolo[7,6-f]isoindol-8-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

418.0801 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.08738 190.4
[M+Na]+ 441.06932 200.1
[M-H]- 417.07282 203.4
[M+NH4]+ 436.11392 202.8
[M+K]+ 457.04326 200.5
[M+H-H2O]+ 401.07736 187.2
[M+HCOO]- 463.07830 205.0
[M+CH3COO]- 477.09395 201.8
[M+Na-2H]- 439.05477 190.5
[M]+ 418.07955 197.8
[M]- 418.08065 197.8
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