CID 25111354

Chembl472909

Structural Information

Molecular Formula
C16H10ClN3O2
SMILES
CC1=CC2=C(C=C1)[N+](=O)C(=C(N2[O-])C#N)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C16H10ClN3O2/c1-10-2-7-13-14(8-10)19(21)15(9-18)16(20(13)22)11-3-5-12(17)6-4-11/h2-8H,1H3
InChIKey
SGGYCTLQRPLJLX-UHFFFAOYSA-N
Compound name
3-(4-chlorophenyl)-7-methyl-1-oxido-4-oxoquinoxalin-4-ium-2-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

311.04614 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.053416 175.7
[M+Na]+ 334.035358 188.9
[M-H]- 310.038864 178.0
[M+NH4]+ 329.079963 187.0
[M+K]+ 350.009298 175.9
[M+H-H2O]+ 294.043400 164.9
[M+HCOO]- 356.044341 187.5
[M+CH3COO]- 370.059991 207.0
[M+Na-2H]- 332.020806 180.7
[M]+ 311.04559142 171.8
[M]- 311.04668858 171.8
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.