CID 3012508

Chembl175252

Structural Information

Molecular Formula
C15H15ClN2O6
SMILES
CCC1=C([N+](=O)C2=C(N1[O-])C=CC(=C2)Cl)C(=O)OCC(=O)OCC
InChI
InChI=1S/C15H15ClN2O6/c1-3-10-14(15(20)24-8-13(19)23-4-2)18(22)12-7-9(16)5-6-11(12)17(10)21/h5-7H,3-4,8H2,1-2H3
InChIKey
DSNVFEQWITVMTF-UHFFFAOYSA-N
Compound name
(2-ethoxy-2-oxoethyl) 7-chloro-3-ethyl-4-oxido-1-oxoquinoxalin-1-ium-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

354.06186 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.06914 175.3
[M+Na]+ 377.05108 184.9
[M-H]- 353.05458 176.4
[M+NH4]+ 372.09568 186.8
[M+K]+ 393.02502 176.6
[M+H-H2O]+ 337.05912 172.8
[M+HCOO]- 399.06006 189.1
[M+CH3COO]- 413.07571 201.8
[M+Na-2H]- 375.03653 179.7
[M]+ 354.06131 182.0
[M]- 354.06241 182.0
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.