CID 6096799

Chembl368509

Structural Information

Molecular Formula
C18H13N3O4
SMILES
C[C@H](C1=CC=CC=C1)N2C(=O)C3=C(C2=O)C(=O)C4=C(C3=O)NC=CN4
InChI
InChI=1S/C18H13N3O4/c1-9(10-5-3-2-4-6-10)21-17(24)11-12(18(21)25)16(23)14-13(15(11)22)19-7-8-20-14/h2-9,19-20H,1H3/t9-/m1/s1
InChIKey
DRGBWAONEBSXCJ-SECBINFHSA-N
Compound name
7-[(1R)-1-phenylethyl]-1,4-dihydropyrrolo[3,4-g]quinoxaline-5,6,8,9-tetrone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
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 175.8
[M+Na]+ 358.07982 188.7
[M-H]- 334.08332 179.9
[M+NH4]+ 353.12442 188.1
[M+K]+ 374.05376 181.1
[M+H-H2O]+ 318.08786 167.0
[M+HCOO]- 380.08880 193.5
[M+CH3COO]- 394.10445 186.9
[M+Na-2H]- 356.06527 179.4
[M]+ 335.09005 178.4
[M]- 335.09115 178.4
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