CID 2384412

726153-69-1

Structural Information

Molecular Formula
C16H18N2O5
SMILES
CCN1C2=C(C=CC(=C2)C(=O)OCC)N=C(C1=O)CCC(=O)O
InChI
InChI=1S/C16H18N2O5/c1-3-18-13-9-10(16(22)23-4-2)5-6-11(13)17-12(15(18)21)7-8-14(19)20/h5-6,9H,3-4,7-8H2,1-2H3,(H,19,20)
InChIKey
RMSGKZWAJGWCSV-UHFFFAOYSA-N
Compound name
3-(6-ethoxycarbonyl-4-ethyl-3-oxoquinoxalin-2-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

318.12158 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.12886 171.3
[M+Na]+ 341.11080 180.0
[M-H]- 317.11430 172.1
[M+NH4]+ 336.15540 183.6
[M+K]+ 357.08474 176.8
[M+H-H2O]+ 301.11884 163.1
[M+HCOO]- 363.11978 188.6
[M+CH3COO]- 377.13543 206.7
[M+Na-2H]- 339.09625 173.7
[M]+ 318.12103 176.9
[M]- 318.12213 176.9
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.