CID 63373890

4-(2,2,2-trifluoroethoxy)quinoline-2-carboxylic acid

Structural Information

Molecular Formula
C12H8F3NO3
SMILES
C1=CC=C2C(=C1)C(=CC(=N2)C(=O)O)OCC(F)(F)F
InChI
InChI=1S/C12H8F3NO3/c13-12(14,15)6-19-10-5-9(11(17)18)16-8-4-2-1-3-7(8)10/h1-5H,6H2,(H,17,18)
InChIKey
UMAKMMZASHZIIE-UHFFFAOYSA-N
Compound name
4-(2,2,2-trifluoroethoxy)quinoline-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

271.04562 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.052896 154.6
[M+Na]+ 294.034838 164.0
[M-H]- 270.038344 152.9
[M+NH4]+ 289.079443 169.9
[M+K]+ 310.008778 160.2
[M+H-H2O]+ 254.042880 145.3
[M+HCOO]- 316.043821 170.1
[M+CH3COO]- 330.059471 194.2
[M+Na-2H]- 292.020286 160.4
[M]+ 271.04507142 152.7
[M]- 271.04616858 152.7
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