CID 3012502

Chembl176762

Structural Information

Molecular Formula

C₁₃H₁₄N₂O₄

SMILES

CCC1=C([N+](=O)C2=C(N1[O-])C=CC(=C2)C)C(=O)OC

InChI

InChI=1S/C13H14N2O4/c1-4-9-12(13(16)19-3)15(18)11-7-8(2)5-6-10(11)14(9)17/h5-7H,4H2,1-3H3

InChIKey

LRBYLXVECCEFOE-UHFFFAOYSA-N

Compound name

methyl 3-ethyl-7-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 262.09537 Da
Monoisotopic Mass: 1.3
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]+	263.102646	156.9
[M+Na]+	285.084588	167.6
[M-H]-	261.088094	158.6
[M+NH4]+	280.129193	171.7
[M+K]+	301.058528	159.7
[M+H-H2O]+	245.092630	154.2
[M+HCOO]-	307.093571	176.4
[M+CH3COO]-	321.109221	188.7
[M+Na-2H]-	283.070036	163.4
[M]+	262.09482142	159.5
[M]-	262.09591858	159.5

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.