CID 90284

Refchem:505277

Structural Information

Molecular Formula
C13H10F3NO3
SMILES
CCOC(=O)C1=CC(=O)C2=C(N1)C(=CC=C2)C(F)(F)F
InChI
InChI=1S/C13H10F3NO3/c1-2-20-12(19)9-6-10(18)7-4-3-5-8(11(7)17-9)13(14,15)16/h3-6H,2H2,1H3,(H,17,18)
InChIKey
POYCJJNDSYSSLI-UHFFFAOYSA-N
Compound name
ethyl 4-oxo-8-(trifluoromethyl)-1H-quinoline-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

285.06128 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.068556 158.5
[M+Na]+ 308.050498 168.7
[M-H]- 284.054004 157.0
[M+NH4]+ 303.095103 173.6
[M+K]+ 324.024438 164.1
[M+H-H2O]+ 268.058540 149.4
[M+HCOO]- 330.059481 173.9
[M+CH3COO]- 344.075131 197.1
[M+Na-2H]- 306.035946 163.0
[M]+ 285.06073142 156.6
[M]- 285.06182858 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.