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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.09238 169.2
[M+Na]+ 300.07432 181.2
[M-H]- 276.07782 171.7
[M+NH4]+ 295.11892 180.8
[M+K]+ 316.04826 169.2
[M+H-H2O]+ 260.08236 157.6
[M+HCOO]- 322.08330 185.3
[M+CH3COO]- 336.09895 202.7
[M+Na-2H]- 298.05977 175.4
[M]+ 277.08455 163.0
[M]- 277.08565 163.0
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.