CID 6096801

Chembl177673

Structural Information

Molecular Formula
C17H9N3O6
SMILES
C1OC2=C(O1)C=C(C=C2)N3C(=O)C4=C(C3=O)C(=O)C5=C(C4=O)NC=CN5
InChI
InChI=1S/C17H9N3O6/c21-14-10-11(15(22)13-12(14)18-3-4-19-13)17(24)20(16(10)23)7-1-2-8-9(5-7)26-6-25-8/h1-5,18-19H,6H2
InChIKey
YUDCDSHADUJZIO-UHFFFAOYSA-N
Compound name
7-(1,3-benzodioxol-5-yl)-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

351.04913 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.05641 174.7
[M+Na]+ 374.03835 189.1
[M-H]- 350.04185 181.9
[M+NH4]+ 369.08295 186.5
[M+K]+ 390.01229 184.7
[M+H-H2O]+ 334.04639 167.7
[M+HCOO]- 396.04733 191.2
[M+CH3COO]- 410.06298 186.8
[M+Na-2H]- 372.02380 178.5
[M]+ 351.04858 180.5
[M]- 351.04968 180.5
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