CID 3146205

4-oxo-4-(3-oxo-1,2,3,4-tetrahydroquinoxalin-1-yl)butanoic acid

Structural Information

Molecular Formula
C12H12N2O4
SMILES
C1C(=O)NC2=CC=CC=C2N1C(=O)CCC(=O)O
InChI
InChI=1S/C12H12N2O4/c15-10-7-14(11(16)5-6-12(17)18)9-4-2-1-3-8(9)13-10/h1-4H,5-7H2,(H,13,15)(H,17,18)
InChIKey
IIOKITZBLHGWJG-UHFFFAOYSA-N
Compound name
4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

248.07971 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.08699 153.5
[M+Na]+ 271.06893 160.0
[M-H]- 247.07243 152.2
[M+NH4]+ 266.11353 167.3
[M+K]+ 287.04287 156.5
[M+H-H2O]+ 231.07697 146.2
[M+HCOO]- 293.07791 167.8
[M+CH3COO]- 307.09356 188.3
[M+Na-2H]- 269.05438 156.9
[M]+ 248.07916 150.9
[M]- 248.08026 150.9
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.