CID 3012509

Chembl360144

Structural Information

Molecular Formula
C15H14Cl2N2O6
SMILES
CCC1=C([N+](=O)C2=CC(=C(C=C2N1[O-])Cl)Cl)C(=O)OCC(=O)OCC
InChI
InChI=1S/C15H14Cl2N2O6/c1-3-10-14(15(21)25-7-13(20)24-4-2)19(23)12-6-9(17)8(16)5-11(12)18(10)22/h5-6H,3-4,7H2,1-2H3
InChIKey
KOSQFBSNPBIQDX-UHFFFAOYSA-N
Compound name
(2-ethoxy-2-oxoethyl) 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

388.0229 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.03018 179.3
[M+Na]+ 411.01212 189.6
[M-H]- 387.01562 180.0
[M+NH4]+ 406.05672 190.1
[M+K]+ 426.98606 180.7
[M+H-H2O]+ 371.02016 177.9
[M+HCOO]- 433.02110 188.0
[M+CH3COO]- 447.03675 207.3
[M+Na-2H]- 408.99757 182.4
[M]+ 388.02235 187.4
[M]- 388.02345 187.4
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.