CID 14515676

21168-42-3

Structural Information

Molecular Formula
C13H9ClF3NO2
SMILES
CCOC(=O)C1=CN=C2C=C(C=CC2=C1Cl)C(F)(F)F
InChI
InChI=1S/C13H9ClF3NO2/c1-2-20-12(19)9-6-18-10-5-7(13(15,16)17)3-4-8(10)11(9)14/h3-6H,2H2,1H3
InChIKey
SKBIFKCXMGRLLK-UHFFFAOYSA-N
Compound name
ethyl 4-chloro-7-(trifluoromethyl)quinoline-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

51
Patents

303.0274 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.03468 160.4
[M+Na]+ 326.01662 171.7
[M-H]- 302.02012 160.2
[M+NH4]+ 321.06122 176.6
[M+K]+ 341.99056 166.2
[M+H-H2O]+ 286.02466 151.8
[M+HCOO]- 348.02560 172.5
[M+CH3COO]- 362.04125 201.9
[M+Na-2H]- 324.00207 165.0
[M]+ 303.02685 161.9
[M]- 303.02795 161.9
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

patents stripe