CID 6096802

Chembl177724

Structural Information

Molecular Formula
C18H11N3O6
SMILES
C1OC2=C(O1)C=C(C=C2)CN3C(=O)C4=C(C3=O)C(=O)C5=C(C4=O)NC=CN5
InChI
InChI=1S/C18H11N3O6/c22-15-11-12(16(23)14-13(15)19-3-4-20-14)18(25)21(17(11)24)6-8-1-2-9-10(5-8)27-7-26-9/h1-5,19-20H,6-7H2
InChIKey
FKFCNJHQZVZBPY-UHFFFAOYSA-N
Compound name
7-(1,3-benzodioxol-5-ylmethyl)-1,4-dihydropyrrolo[3,4-g]quinoxaline-5,6,8,9-tetrone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

365.0648 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.07208 179.3
[M+Na]+ 388.05402 193.2
[M-H]- 364.05752 186.3
[M+NH4]+ 383.09862 190.5
[M+K]+ 404.02796 188.6
[M+H-H2O]+ 348.06206 172.0
[M+HCOO]- 410.06300 195.4
[M+CH3COO]- 424.07865 190.9
[M+Na-2H]- 386.03947 182.5
[M]+ 365.06425 185.3
[M]- 365.06535 185.3
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