CID 2737196

Ethyl 4-hydroxy-6-(trifluoromethyl)quinoline-3-carboxylate

Structural Information

Molecular Formula
C13H10F3NO3
SMILES
CCOC(=O)C1=CNC2=C(C1=O)C=C(C=C2)C(F)(F)F
InChI
InChI=1S/C13H10F3NO3/c1-2-20-12(19)9-6-17-10-4-3-7(13(14,15)16)5-8(10)11(9)18/h3-6H,2H2,1H3,(H,17,18)
InChIKey
SPGPSFWOMJQSDF-UHFFFAOYSA-N
Compound name
ethyl 4-oxo-6-(trifluoromethyl)-1H-quinoline-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

90
Patents

285.06128 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.06856 158.5
[M+Na]+ 308.05050 168.7
[M-H]- 284.05400 157.0
[M+NH4]+ 303.09510 173.6
[M+K]+ 324.02444 164.1
[M+H-H2O]+ 268.05854 149.4
[M+HCOO]- 330.05948 173.9
[M+CH3COO]- 344.07513 197.1
[M+Na-2H]- 306.03595 163.0
[M]+ 285.06073 156.6
[M]- 285.06183 156.6
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