CID 4628

Oxolinic acid

Structural Information

Molecular Formula
C13H11NO5
SMILES
CCN1C=C(C(=O)C2=CC3=C(C=C21)OCO3)C(=O)O
InChI
InChI=1S/C13H11NO5/c1-2-14-5-8(13(16)17)12(15)7-3-10-11(4-9(7)14)19-6-18-10/h3-5H,2,6H2,1H3,(H,16,17)
InChIKey
KYGZCKSPAKDVKC-UHFFFAOYSA-N
Compound name
5-ethyl-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

477
References

35108
Patents

261.06372 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.07100 153.2
[M+Na]+ 284.05294 163.8
[M-H]- 260.05644 158.2
[M+NH4]+ 279.09754 169.5
[M+K]+ 300.02688 162.9
[M+H-H2O]+ 244.06098 147.3
[M+HCOO]- 306.06192 171.0
[M+CH3COO]- 320.07757 194.1
[M+Na-2H]- 282.03839 159.0
[M]+ 261.06317 158.1
[M]- 261.06427 158.1
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

patents stripe