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]+ 249.086986 153.5
[M+Na]+ 271.068928 160.0
[M-H]- 247.072434 152.2
[M+NH4]+ 266.113533 167.3
[M+K]+ 287.042868 156.5
[M+H-H2O]+ 231.076970 146.2
[M+HCOO]- 293.077911 167.8
[M+CH3COO]- 307.093561 188.3
[M+Na-2H]- 269.054376 156.9
[M]+ 248.07916142 150.9
[M]- 248.08025858 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.