CID 723202

Ethyl 4-hydroxy-6-(trifluoromethoxy)-3-quinolinecarboxylate

Structural Information

Molecular Formula
C13H10F3NO4
SMILES
CCOC(=O)C1=CNC2=C(C1=O)C=C(C=C2)OC(F)(F)F
InChI
InChI=1S/C13H10F3NO4/c1-2-20-12(19)9-6-17-10-4-3-7(21-13(14,15)16)5-8(10)11(9)18/h3-6H,2H2,1H3,(H,17,18)
InChIKey
FLAKCZOPSFMNJL-UHFFFAOYSA-N
Compound name
ethyl 4-oxo-6-(trifluoromethoxy)-1H-quinoline-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

24
Patents

301.05618 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.06346 161.4
[M+Na]+ 324.04540 171.4
[M-H]- 300.04890 159.9
[M+NH4]+ 319.09000 175.7
[M+K]+ 340.01934 167.5
[M+H-H2O]+ 284.05344 152.0
[M+HCOO]- 346.05438 176.9
[M+CH3COO]- 360.07003 199.2
[M+Na-2H]- 322.03085 166.1
[M]+ 301.05563 160.9
[M]- 301.05673 160.9
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

patents stripe