CID 54697479

Chembl3250390

Structural Information

Molecular Formula
C13H11NO6
SMILES
CCN1C2=CC3=C(C=C2C(=C(C1=O)C(=O)O)O)OCO3
InChI
InChI=1S/C13H11NO6/c1-2-14-7-4-9-8(19-5-20-9)3-6(7)11(15)10(12(14)16)13(17)18/h3-4,15H,2,5H2,1H3,(H,17,18)
InChIKey
ZLAHPDNAKJUONF-UHFFFAOYSA-N
Compound name
5-ethyl-8-hydroxy-6-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

277.05862 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.06590 156.4
[M+Na]+ 300.04784 167.2
[M-H]- 276.05134 160.5
[M+NH4]+ 295.09244 171.6
[M+K]+ 316.02178 166.2
[M+H-H2O]+ 260.05588 150.9
[M+HCOO]- 322.05682 172.8
[M+CH3COO]- 336.07247 195.6
[M+Na-2H]- 298.03329 161.3
[M]+ 277.05807 161.5
[M]- 277.05917 161.5
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.