CID 3012516

Chembl175743

Structural Information

Molecular Formula
C13H10Cl2N2O4
SMILES
COC(=O)C1=C(N(C2=CC(=C(C=C2[N+]1=O)Cl)Cl)[O-])CC=C
InChI
InChI=1S/C13H10Cl2N2O4/c1-3-4-9-12(13(18)21-2)17(20)11-6-8(15)7(14)5-10(11)16(9)19/h3,5-6H,1,4H2,2H3
InChIKey
HIWNRQBULBETFD-UHFFFAOYSA-N
Compound name
methyl 6,7-dichloro-4-oxido-1-oxo-3-prop-2-enylquinoxalin-1-ium-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

328.00177 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.00905 166.9
[M+Na]+ 350.99099 178.8
[M-H]- 326.99449 167.5
[M+NH4]+ 346.03559 180.2
[M+K]+ 366.96493 168.4
[M+H-H2O]+ 310.99903 165.8
[M+HCOO]- 372.99997 176.7
[M+CH3COO]- 387.01562 197.2
[M+Na-2H]- 348.97644 171.3
[M]+ 328.00122 172.1
[M]- 328.00232 172.1
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.