CID 11493966

Chembl451313

Structural Information

Molecular Formula
C16H9Cl2N3O2
SMILES
CC1=CC=C(C=C1)C2=C([N+](=O)C3=CC(=C(C=C3N2[O-])Cl)Cl)C#N
InChI
InChI=1S/C16H9Cl2N3O2/c1-9-2-4-10(5-3-9)16-15(8-19)20(22)13-6-11(17)12(18)7-14(13)21(16)23/h2-7H,1H3
InChIKey
GRSRWFFYYXEFGY-UHFFFAOYSA-N
Compound name
6,7-dichloro-3-(4-methylphenyl)-4-oxido-1-oxoquinoxalin-1-ium-2-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

345.00717 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.01445 181.5
[M+Na]+ 367.99639 195.4
[M-H]- 343.99989 183.2
[M+NH4]+ 363.04099 192.2
[M+K]+ 383.97033 182.0
[M+H-H2O]+ 328.00443 171.5
[M+HCOO]- 390.00537 188.7
[M+CH3COO]- 404.02102 211.9
[M+Na-2H]- 365.98184 184.9
[M]+ 345.00662 179.1
[M]- 345.00772 179.1
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.