CID 25111461

Chembl451452

Structural Information

Molecular Formula
C17H12FN3O2
SMILES
CC1=CC2=C(C=C1C)[N+](=O)C(=C(N2[O-])C3=CC=C(C=C3)F)C#N
InChI
InChI=1S/C17H12FN3O2/c1-10-7-14-15(8-11(10)2)21(23)17(16(9-19)20(14)22)12-3-5-13(18)6-4-12/h3-8H,1-2H3
InChIKey
CHGOQGQJJITGCQ-UHFFFAOYSA-N
Compound name
3-(4-fluorophenyl)-6,7-dimethyl-4-oxido-1-oxoquinoxalin-1-ium-2-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

309.09137 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.09865 174.6
[M+Na]+ 332.08059 187.7
[M-H]- 308.08409 176.4
[M+NH4]+ 327.12519 185.5
[M+K]+ 348.05453 175.4
[M+H-H2O]+ 292.08863 162.4
[M+HCOO]- 354.08957 189.5
[M+CH3COO]- 368.10522 209.8
[M+Na-2H]- 330.06604 178.7
[M]+ 309.09082 168.5
[M]- 309.09192 168.5
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.