CID 11637673

Chembl472910

Structural Information

Molecular Formula

C₁₆H₁₁N₃O₂

SMILES

CC1=CC=C(C=C1)C2=C([N+](=O)C3=CC=CC=C3N2[O-])C#N

InChI

InChI=1S/C16H11N3O2/c1-11-6-8-12(9-7-11)16-15(10-17)18(20)13-4-2-3-5-14(13)19(16)21/h2-9H,1H3

InChIKey

GABXMBKYFYUSDC-UHFFFAOYSA-N

Compound name

3-(4-methylphenyl)-4-oxido-1-oxoquinoxalin-1-ium-2-carbonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 0
Patents: 277.0851 Da
Monoisotopic Mass: 2.0
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]+	278.092376	169.2
[M+Na]+	300.074318	181.2
[M-H]-	276.077824	171.7
[M+NH4]+	295.118923	180.8
[M+K]+	316.048258	169.2
[M+H-H2O]+	260.082360	157.6
[M+HCOO]-	322.083301	185.3
[M+CH3COO]-	336.098951	202.7
[M+Na-2H]-	298.059766	175.4
[M]+	277.08455142	163.0
[M]-	277.08564858	163.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.