CID 25111140

Chembl489291

Structural Information

Molecular Formula
C15H7ClFN3O2
SMILES
C1=CC(=CC=C1C2=C(N(C3=C([N+]2=O)C=CC(=C3)F)[O-])C#N)Cl
InChI
InChI=1S/C15H7ClFN3O2/c16-10-3-1-9(2-4-10)15-14(8-18)19(21)13-7-11(17)5-6-12(13)20(15)22/h1-7H
InChIKey
LJAHJUUIGGXDGY-UHFFFAOYSA-N
Compound name
3-(4-chlorophenyl)-7-fluoro-1-oxido-4-oxoquinoxalin-4-ium-2-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

315.0211 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.02838 172.0
[M+Na]+ 338.01032 185.6
[M-H]- 314.01382 173.2
[M+NH4]+ 333.05492 183.1
[M+K]+ 353.98426 172.4
[M+H-H2O]+ 298.01836 160.5
[M+HCOO]- 360.01930 183.3
[M+CH3COO]- 374.03495 206.7
[M+Na-2H]- 335.99577 177.1
[M]+ 315.02055 166.9
[M]- 315.02165 166.9
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.