CID 6096829

Chembl435337

Structural Information

Molecular Formula
C18H13N3O4
SMILES
C1=CC=C(C=C1)CCN2C(=O)C3=C(C2=O)C(=O)C4=C(C3=O)NC=CN4
InChI
InChI=1S/C18H13N3O4/c22-15-11-12(16(23)14-13(15)19-7-8-20-14)18(25)21(17(11)24)9-6-10-4-2-1-3-5-10/h1-5,7-8,19-20H,6,9H2
InChIKey
XYXGILSCOJFLRO-UHFFFAOYSA-N
Compound name
7-(2-phenylethyl)-1,4-dihydropyrrolo[3,4-g]quinoxaline-5,6,8,9-tetrone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

335.0906 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.09788 176.1
[M+Na]+ 358.07982 189.4
[M-H]- 334.08332 180.1
[M+NH4]+ 353.12442 188.5
[M+K]+ 374.05376 181.2
[M+H-H2O]+ 318.08786 167.1
[M+HCOO]- 380.08880 194.8
[M+CH3COO]- 394.10445 187.3
[M+Na-2H]- 356.06527 180.8
[M]+ 335.09005 179.3
[M]- 335.09115 179.3
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