CID 6096803

Chembl175671

Structural Information

Molecular Formula
C19H13N3O6
SMILES
C1OC2=C(O1)C=C(C=C2)CCN3C(=O)C4=C(C3=O)C(=O)C5=C(C4=O)NC=CN5
InChI
InChI=1S/C19H13N3O6/c23-16-12-13(17(24)15-14(16)20-4-5-21-15)19(26)22(18(12)25)6-3-9-1-2-10-11(7-9)28-8-27-10/h1-2,4-5,7,20-21H,3,6,8H2
InChIKey
XVIOCXDSONLCQP-UHFFFAOYSA-N
Compound name
7-[2-(1,3-benzodioxol-5-yl)ethyl]-1,4-dihydropyrrolo[3,4-g]quinoxaline-5,6,8,9-tetrone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

379.08044 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.08772 183.8
[M+Na]+ 402.06966 197.2
[M-H]- 378.07316 190.6
[M+NH4]+ 397.11426 194.4
[M+K]+ 418.04360 192.5
[M+H-H2O]+ 362.07770 176.3
[M+HCOO]- 424.07864 199.6
[M+CH3COO]- 438.09429 195.0
[M+Na-2H]- 400.05511 186.5
[M]+ 379.07989 190.1
[M]- 379.08099 190.1
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