CID 3012500

Chembl177684

Structural Information

Molecular Formula
C12H12N2O5
SMILES
CC1=C([N+](=O)C2=C(N1[O-])C=CC(=C2)OC)C(=O)OC
InChI
InChI=1S/C12H12N2O5/c1-7-11(12(15)19-3)14(17)10-6-8(18-2)4-5-9(10)13(7)16/h4-6H,1-3H3
InChIKey
SGKUBRJRWVVLBM-UHFFFAOYSA-N
Compound name
methyl 7-methoxy-3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

264.07462 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.081896 155.0
[M+Na]+ 287.063838 165.9
[M-H]- 263.067344 157.0
[M+NH4]+ 282.108443 169.7
[M+K]+ 303.037778 158.9
[M+H-H2O]+ 247.071880 152.3
[M+HCOO]- 309.072821 175.1
[M+CH3COO]- 323.088471 187.8
[M+Na-2H]- 285.049286 162.3
[M]+ 264.07407142 158.7
[M]- 264.07516858 158.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.