CID 3012505

Chembl177944

Structural Information

Molecular Formula

C₁₂H₁₁ClN₂O₄

SMILES

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

InChI

InChI=1S/C12H11ClN2O4/c1-3-8-11(12(16)19-2)15(18)10-6-7(13)4-5-9(10)14(8)17/h4-6H,3H2,1-2H3

InChIKey

LNNNNZVEWVNAED-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 282.04074 Da
Monoisotopic Mass: 1.5
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]+	283.048016	157.9
[M+Na]+	305.029958	169.3
[M-H]-	281.033464	159.3
[M+NH4]+	300.074563	172.6
[M+K]+	321.003898	160.3
[M+H-H2O]+	265.038000	156.1
[M+HCOO]-	327.038941	173.1
[M+CH3COO]-	341.054591	189.4
[M+Na-2H]-	303.015406	164.4
[M]+	282.04019142	162.1
[M]-	282.04128858	162.1

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.