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

Adduct m/z Predicted CCS (Ų)
[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
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.