CID 6096810

Chembl177704

Structural Information

Molecular Formula
C18H13N3O4
SMILES
CC1=CC=C(C=C1)CN2C(=O)C3=C(C2=O)C(=O)C4=C(C3=O)NC=CN4
InChI
InChI=1S/C18H13N3O4/c1-9-2-4-10(5-3-9)8-21-17(24)11-12(18(21)25)16(23)14-13(15(11)22)19-6-7-20-14/h2-7,19-20H,8H2,1H3
InChIKey
PGXCCLDWQZKWBY-UHFFFAOYSA-N
Compound name
7-[(4-methylphenyl)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

2
Patents

335.0906 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.09788 176.9
[M+Na]+ 358.07982 191.0
[M-H]- 334.08332 181.3
[M+NH4]+ 353.12442 189.5
[M+K]+ 374.05376 182.9
[M+H-H2O]+ 318.08786 168.1
[M+HCOO]- 380.08880 195.5
[M+CH3COO]- 394.10445 188.3
[M+Na-2H]- 356.06527 180.7
[M]+ 335.09005 180.5
[M]- 335.09115 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