CID 25110902

Chembl512751

Structural Information

Molecular Formula
C15H8ClN3O2
SMILES
C1=CC=C(C=C1)C2=C(N(C3=C([N+]2=O)C=CC(=C3)Cl)[O-])C#N
InChI
InChI=1S/C15H8ClN3O2/c16-11-6-7-12-13(8-11)18(20)14(9-17)15(19(12)21)10-4-2-1-3-5-10/h1-8H
InChIKey
CRSQMAGILQRTMC-UHFFFAOYSA-N
Compound name
7-chloro-1-oxido-4-oxo-3-phenylquinoxalin-4-ium-2-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

297.03052 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.03780 171.4
[M+Na]+ 320.01974 184.3
[M-H]- 296.02324 173.5
[M+NH4]+ 315.06434 183.0
[M+K]+ 335.99368 171.2
[M+H-H2O]+ 280.02778 160.5
[M+HCOO]- 342.02872 183.5
[M+CH3COO]- 356.04437 203.3
[M+Na-2H]- 318.00519 177.4
[M]+ 297.02997 166.8
[M]- 297.03107 166.8
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.