CID 404277

13297-18-2

Structural Information

Molecular Formula

C₁₂H₁₂N₂O₄

SMILES

CCOC(=O)C1=C(N(C2=CC=CC=C2[N+]1=O)[O-])C

InChI

InChI=1S/C12H12N2O4/c1-3-18-12(15)11-8(2)13(16)9-6-4-5-7-10(9)14(11)17/h4-7H,3H2,1-2H3

InChIKey

GMGXWZSYCXQDEF-UHFFFAOYSA-N

Compound name

ethyl 3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 16
Patents: 248.07971 Da
Monoisotopic Mass: 0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	249.08699	152.4
[M+Na]+	271.06893	162.6
[M-H]-	247.07243	154.0
[M+NH4]+	266.11353	167.5
[M+K]+	287.04287	155.0
[M+H-H2O]+	231.07697	149.6
[M+HCOO]-	293.07791	172.3
[M+CH3COO]-	307.09356	184.4
[M+Na-2H]-	269.05438	160.1
[M]+	248.07916	154.3
[M]-	248.08026	154.3

Literature stripe

literature stripe

Patent stripe

patents stripe