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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.10265 156.9
[M+Na]+ 285.08459 167.6
[M-H]- 261.08809 158.6
[M+NH4]+ 280.12919 171.7
[M+K]+ 301.05853 159.7
[M+H-H2O]+ 245.09263 154.2
[M+HCOO]- 307.09357 176.4
[M+CH3COO]- 321.10922 188.7
[M+Na-2H]- 283.07004 163.4
[M]+ 262.09482 159.5
[M]- 262.09592 159.5
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.