CID 25111025

Chembl472919

Structural Information

Molecular Formula
C15H6Cl2FN3O2
SMILES
C1=CC(=CC=C1C2=C([N+](=O)C3=CC(=C(C=C3N2[O-])Cl)Cl)C#N)F
InChI
InChI=1S/C15H6Cl2FN3O2/c16-10-5-12-13(6-11(10)17)21(23)15(14(7-19)20(12)22)8-1-3-9(18)4-2-8/h1-6H
InChIKey
NRGQTAUWWLJJLB-UHFFFAOYSA-N
Compound name
6,7-dichloro-3-(4-fluorophenyl)-4-oxido-1-oxoquinoxalin-1-ium-2-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

348.98212 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.98940 177.4
[M+Na]+ 371.97134 191.7
[M-H]- 347.97484 177.9
[M+NH4]+ 367.01594 187.9
[M+K]+ 387.94528 178.1
[M+H-H2O]+ 331.97938 166.7
[M+HCOO]- 393.98032 184.1
[M+CH3COO]- 407.99597 211.6
[M+Na-2H]- 369.95679 181.0
[M]+ 348.98157 173.9
[M]- 348.98267 173.9
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.