CID 3012504

Chembl176149

Structural Information

Molecular Formula

C₁₂H₁₂N₂O₄

SMILES

CCC1=C([N+](=O)C2=CC=CC=C2N1[O-])C(=O)OC

InChI

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

InChIKey

QCXVXUCQOPTJTP-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 248.07971 Da
Monoisotopic Mass: 0.9
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]+	249.086986	152.4
[M+Na]+	271.068928	162.6
[M-H]-	247.072434	154.0
[M+NH4]+	266.113533	167.5
[M+K]+	287.042868	155.0
[M+H-H2O]+	231.076970	149.6
[M+HCOO]-	293.077911	172.3
[M+CH3COO]-	307.093561	184.4
[M+Na-2H]-	269.054376	160.1
[M]+	248.07916142	154.3
[M]-	248.08025858	154.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.