CID 3012506

Chembl177824

Structural Information

Molecular Formula
C12H10Cl2N2O4
SMILES
CCC1=C([N+](=O)C2=CC(=C(C=C2N1[O-])Cl)Cl)C(=O)OC
InChI
InChI=1S/C12H10Cl2N2O4/c1-3-8-11(12(17)20-2)16(19)10-5-7(14)6(13)4-9(10)15(8)18/h4-5H,3H2,1-2H3
InChIKey
OVSVPTYYEVMGBS-UHFFFAOYSA-N
Compound name
methyl 6,7-dichloro-3-ethyl-4-oxido-1-oxoquinoxalin-1-ium-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

316.00177 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.00905 163.0
[M+Na]+ 338.99099 175.0
[M-H]- 314.99449 163.8
[M+NH4]+ 334.03559 176.9
[M+K]+ 354.96493 165.5
[M+H-H2O]+ 298.99903 162.1
[M+HCOO]- 360.99997 172.9
[M+CH3COO]- 375.01562 195.2
[M+Na-2H]- 336.97644 167.9
[M]+ 316.00122 168.6
[M]- 316.00232 168.6
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.