CID 25111353

Chembl460705

Structural Information

Molecular Formula
C16H11N3O3
SMILES
COC1=CC2=C(C=C1)[N+](=O)C(=C(N2[O-])C#N)C3=CC=CC=C3
InChI
InChI=1S/C16H11N3O3/c1-22-12-7-8-13-14(9-12)18(20)15(10-17)16(19(13)21)11-5-3-2-4-6-11/h2-9H,1H3
InChIKey
OJLVUGGLBIOISO-UHFFFAOYSA-N
Compound name
7-methoxy-1-oxido-4-oxo-3-phenylquinoxalin-4-ium-2-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

293.08005 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.08733 171.7
[M+Na]+ 316.06927 183.5
[M-H]- 292.07277 174.2
[M+NH4]+ 311.11387 182.6
[M+K]+ 332.04321 172.1
[M+H-H2O]+ 276.07731 159.9
[M+HCOO]- 338.07825 187.9
[M+CH3COO]- 352.09390 204.5
[M+Na-2H]- 314.05472 178.1
[M]+ 293.07950 166.7
[M]- 293.08060 166.7
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.