CID 11544290

Chembl449174

Structural Information

Molecular Formula
C17H11N3O4
SMILES
COC(=O)C1=CC=C(C=C1)C2=C([N+](=O)C3=CC=CC=C3N2[O-])C#N
InChI
InChI=1S/C17H11N3O4/c1-24-17(21)12-8-6-11(7-9-12)16-15(10-18)19(22)13-4-2-3-5-14(13)20(16)23/h2-9H,1H3
InChIKey
BCDGPCSDPINDJS-UHFFFAOYSA-N
Compound name
methyl 4-(3-cyano-1-oxido-4-oxoquinoxalin-4-ium-2-yl)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

321.07495 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.08223 179.0
[M+Na]+ 344.06417 190.1
[M-H]- 320.06767 181.4
[M+NH4]+ 339.10877 188.6
[M+K]+ 360.03811 179.1
[M+H-H2O]+ 304.07221 167.0
[M+HCOO]- 366.07315 194.3
[M+CH3COO]- 380.08880 208.4
[M+Na-2H]- 342.04962 183.9
[M]+ 321.07440 174.1
[M]- 321.07550 174.1
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.