CID 25111248

Chembl522442

Structural Information

Molecular Formula
C17H10FN3O4
SMILES
COC(=O)C1=CC=C(C=C1)C2=C(N(C3=C([N+]2=O)C=CC(=C3)F)[O-])C#N
InChI
InChI=1S/C17H10FN3O4/c1-25-17(22)11-4-2-10(3-5-11)16-15(9-19)20(23)14-8-12(18)6-7-13(14)21(16)24/h2-8H,1H3
InChIKey
WFXRTNSMFOVXLR-UHFFFAOYSA-N
Compound name
methyl 4-(3-cyano-6-fluoro-4-oxido-1-oxoquinoxalin-1-ium-2-yl)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

339.06552 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.07280 180.1
[M+Na]+ 362.05474 191.8
[M-H]- 338.05824 181.5
[M+NH4]+ 357.09934 189.2
[M+K]+ 378.02868 180.6
[M+H-H2O]+ 322.06278 167.4
[M+HCOO]- 384.06372 194.4
[M+CH3COO]- 398.07937 211.8
[M+Na-2H]- 360.04019 184.0
[M]+ 339.06497 174.6
[M]- 339.06607 174.6
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.