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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	294.087326	171.7
[M+Na]+	316.069268	183.5
[M-H]-	292.072774	174.2
[M+NH4]+	311.113873	182.6
[M+K]+	332.043208	172.1
[M+H-H2O]+	276.077310	159.9
[M+HCOO]-	338.078251	187.9
[M+CH3COO]-	352.093901	204.5
[M+Na-2H]-	314.054716	178.1
[M]+	293.07950142	166.7
[M]-	293.08059858	166.7

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.