CID 68459

4-hydroxy-7-(trifluoromethyl)-3-quinolinecarboxylic acid

Structural Information

Molecular Formula
C11H6F3NO3
SMILES
C1=CC2=C(C=C1C(F)(F)F)NC=C(C2=O)C(=O)O
InChI
InChI=1S/C11H6F3NO3/c12-11(13,14)5-1-2-6-8(3-5)15-4-7(9(6)16)10(17)18/h1-4H,(H,15,16)(H,17,18)
InChIKey
BIRIVPOTERXIOW-UHFFFAOYSA-N
Compound name
4-oxo-7-(trifluoromethyl)-1H-quinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

7
References

169
Patents

257.02997 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 258.03725 149.1
[M+Na]+ 280.01919 159.8
[M-H]- 256.02269 146.6
[M+NH4]+ 275.06379 164.6
[M+K]+ 295.99313 154.8
[M+H-H2O]+ 240.02723 140.8
[M+HCOO]- 302.02817 163.7
[M+CH3COO]- 316.04382 189.3
[M+Na-2H]- 278.00464 154.3
[M]+ 257.02942 144.8
[M]- 257.03052 144.8
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