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]+ 296.082976 170.3
[M+Na]+ 318.064918 183.1
[M-H]- 294.068424 171.9
[M+NH4]+ 313.109523 181.5
[M+K]+ 334.038858 170.8
[M+H-H2O]+ 278.072960 158.1
[M+HCOO]- 340.073901 185.5
[M+CH3COO]- 354.089551 206.1
[M+Na-2H]- 316.050366 175.5
[M]+ 295.07515142 163.6
[M]- 295.07624858 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.