CID 3006923

Chembl3250391

Structural Information

Molecular Formula
C14H13NO5
SMILES
CCN1C(=C(C(=O)C2=CC3=C(C=C21)OCO3)C(=O)O)C
InChI
InChI=1S/C14H13NO5/c1-3-15-7(2)12(14(17)18)13(16)8-4-10-11(5-9(8)15)20-6-19-10/h4-5H,3,6H2,1-2H3,(H,17,18)
InChIKey
NIWKXXXESKENTN-UHFFFAOYSA-N
Compound name
5-ethyl-6-methyl-8-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

275.07938 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.08666 158.2
[M+Na]+ 298.06860 169.3
[M-H]- 274.07210 163.5
[M+NH4]+ 293.11320 174.3
[M+K]+ 314.04254 168.1
[M+H-H2O]+ 258.07664 152.5
[M+HCOO]- 320.07758 175.6
[M+CH3COO]- 334.09323 198.4
[M+Na-2H]- 296.05405 162.8
[M]+ 275.07883 163.9
[M]- 275.07993 163.9
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.