CID 3012503

Chembl427485

Structural Information

Molecular Formula
C13H14N2O5
SMILES
CCC1=C([N+](=O)C2=C(N1[O-])C=CC(=C2)OC)C(=O)OC
InChI
InChI=1S/C13H14N2O5/c1-4-9-12(13(16)20-3)15(18)11-7-8(19-2)5-6-10(11)14(9)17/h5-7H,4H2,1-3H3
InChIKey
FVUGRFYWCQXEQG-UHFFFAOYSA-N
Compound name
methyl 3-ethyl-7-methoxy-4-oxido-1-oxoquinoxalin-1-ium-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

278.09027 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.09755 159.9
[M+Na]+ 301.07949 170.3
[M-H]- 277.08299 161.7
[M+NH4]+ 296.12409 174.0
[M+K]+ 317.05343 163.1
[M+H-H2O]+ 261.08753 156.9
[M+HCOO]- 323.08847 179.6
[M+CH3COO]- 337.10412 190.8
[M+Na-2H]- 299.06494 166.7
[M]+ 278.08972 163.9
[M]- 278.09082 163.9
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.