CID 25111463

Chembl475132

Structural Information

Molecular Formula
C16H9Cl2N3O3
SMILES
COC1=CC=C(C=C1)C2=C([N+](=O)C3=CC(=C(C=C3N2[O-])Cl)Cl)C#N
InChI
InChI=1S/C16H9Cl2N3O3/c1-24-10-4-2-9(3-5-10)16-15(8-19)20(22)13-6-11(17)12(18)7-14(13)21(16)23/h2-7H,1H3
InChIKey
VNQRVEGITJYOAZ-UHFFFAOYSA-N
Compound name
6,7-dichloro-3-(4-methoxyphenyl)-4-oxido-1-oxoquinoxalin-1-ium-2-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

361.0021 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.00938 183.4
[M+Na]+ 383.99132 197.1
[M-H]- 359.99482 185.2
[M+NH4]+ 379.03592 193.4
[M+K]+ 399.96526 184.3
[M+H-H2O]+ 343.99936 173.3
[M+HCOO]- 406.00030 190.8
[M+CH3COO]- 420.01595 213.7
[M+Na-2H]- 381.97677 187.1
[M]+ 361.00155 182.2
[M]- 361.00265 182.2
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.