CID 3012499

Chembl178325

Structural Information

Molecular Formula
C12H12N2O4
SMILES
CC1=CC2=C(C=C1)N(C(=C([N+]2=O)C(=O)OC)C)[O-]
InChI
InChI=1S/C12H12N2O4/c1-7-4-5-9-10(6-7)14(17)11(12(15)18-3)8(2)13(9)16/h4-6H,1-3H3
InChIKey
LIZSZYHQMOPYBG-UHFFFAOYSA-N
Compound name
methyl 3,7-dimethyl-4-oxido-1-oxoquinoxalin-1-ium-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

248.07971 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.08699 152.0
[M+Na]+ 271.06893 163.1
[M-H]- 247.07243 153.9
[M+NH4]+ 266.11353 167.4
[M+K]+ 287.04287 155.5
[M+H-H2O]+ 231.07697 149.5
[M+HCOO]- 293.07791 171.9
[M+CH3COO]- 307.09356 185.6
[M+Na-2H]- 269.05438 159.1
[M]+ 248.07916 154.3
[M]- 248.08026 154.3
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.