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]+ 249.086986 152.0
[M+Na]+ 271.068928 163.1
[M-H]- 247.072434 153.9
[M+NH4]+ 266.113533 167.4
[M+K]+ 287.042868 155.5
[M+H-H2O]+ 231.076970 149.5
[M+HCOO]- 293.077911 171.9
[M+CH3COO]- 307.093561 185.6
[M+Na-2H]- 269.054376 159.1
[M]+ 248.07916142 154.3
[M]- 248.08025858 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.