CID 25111576

Chembl522587

Structural Information

Molecular Formula
C16H10FN3O2
SMILES
CC1=CC=C(C=C1)C2=C(N(C3=C([N+]2=O)C=CC(=C3)F)[O-])C#N
InChI
InChI=1S/C16H10FN3O2/c1-10-2-4-11(5-3-10)16-15(9-18)19(21)14-8-12(17)6-7-13(14)20(16)22/h2-8H,1H3
InChIKey
WQOPHDPKDQWEJR-UHFFFAOYSA-N
Compound name
7-fluoro-3-(4-methylphenyl)-1-oxido-4-oxoquinoxalin-4-ium-2-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

295.0757 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.08298 170.3
[M+Na]+ 318.06492 183.1
[M-H]- 294.06842 171.9
[M+NH4]+ 313.10952 181.5
[M+K]+ 334.03886 170.8
[M+H-H2O]+ 278.07296 158.1
[M+HCOO]- 340.07390 185.5
[M+CH3COO]- 354.08955 206.1
[M+Na-2H]- 316.05037 175.5
[M]+ 295.07515 163.6
[M]- 295.07625 163.6
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.