CID 25111134

Chembl475131

Structural Information

Molecular Formula
C17H13N3O4
SMILES
COC1=CC=C(C=C1)C2=C(N(C3=C([N+]2=O)C=CC(=C3)OC)[O-])C#N
InChI
InChI=1S/C17H13N3O4/c1-23-12-5-3-11(4-6-12)17-16(10-18)19(21)15-9-13(24-2)7-8-14(15)20(17)22/h3-9H,1-2H3
InChIKey
AGGXQRMRMRWOLU-UHFFFAOYSA-N
Compound name
7-methoxy-3-(4-methoxyphenyl)-1-oxido-4-oxoquinoxalin-4-ium-2-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

323.0906 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.09788 178.4
[M+Na]+ 346.07982 190.2
[M-H]- 322.08332 181.1
[M+NH4]+ 341.12442 188.3
[M+K]+ 362.05376 179.5
[M+H-H2O]+ 306.08786 166.4
[M+HCOO]- 368.08880 194.4
[M+CH3COO]- 382.10445 210.2
[M+Na-2H]- 344.06527 183.9
[M]+ 323.09005 175.2
[M]- 323.09115 175.2
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

No patent data available for this compound.