CID 25111247

Chembl489882

Structural Information

Molecular Formula
C16H10FN3O3
SMILES
COC1=CC=C(C=C1)C2=C(N(C3=C([N+]2=O)C=CC(=C3)F)[O-])C#N
InChI
InChI=1S/C16H10FN3O3/c1-23-12-5-2-10(3-6-12)16-15(9-18)19(21)14-8-11(17)4-7-13(14)20(16)22/h2-8H,1H3
InChIKey
PYAACZDOSIYREW-UHFFFAOYSA-N
Compound name
7-fluoro-3-(4-methoxyphenyl)-1-oxido-4-oxoquinoxalin-4-ium-2-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

311.07062 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.07790 172.9
[M+Na]+ 334.05984 185.3
[M-H]- 310.06334 174.4
[M+NH4]+ 329.10444 183.3
[M+K]+ 350.03378 173.7
[M+H-H2O]+ 294.06788 160.4
[M+HCOO]- 356.06882 188.2
[M+CH3COO]- 370.08447 208.0
[M+Na-2H]- 332.04529 178.2
[M]+ 311.07007 167.3
[M]- 311.07117 167.3
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.