CID 6096794

Chembl177451

Structural Information

Molecular Formula
C11H7N3O4
SMILES
CN1C(=O)C2=C(C1=O)C(=O)C3=C(C2=O)NC=CN3
InChI
InChI=1S/C11H7N3O4/c1-14-10(17)4-5(11(14)18)9(16)7-6(8(4)15)12-2-3-13-7/h2-3,12-13H,1H3
InChIKey
LTJUYMLYLPFDEZ-UHFFFAOYSA-N
Compound name
7-methyl-1,4-dihydropyrrolo[3,4-g]quinoxaline-5,6,8,9-tetrone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

245.04366 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.05094 148.8
[M+Na]+ 268.03288 164.2
[M-H]- 244.03638 150.2
[M+NH4]+ 263.07748 165.6
[M+K]+ 284.00682 158.0
[M+H-H2O]+ 228.04092 142.2
[M+HCOO]- 290.04186 168.8
[M+CH3COO]- 304.05751 162.3
[M+Na-2H]- 266.01833 155.0
[M]+ 245.04311 152.4
[M]- 245.04421 152.4
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