CID 2775138

49713-47-5

Structural Information

Molecular Formula
C11H6F3NO3
SMILES
C1=CC2=C(C=C1C(F)(F)F)C(=O)C(=CN2)C(=O)O
InChI
InChI=1S/C11H6F3NO3/c12-11(13,14)5-1-2-8-6(3-5)9(16)7(4-15-8)10(17)18/h1-4H,(H,15,16)(H,17,18)
InChIKey
VUPSPASQZKLXMI-UHFFFAOYSA-N
Compound name
4-oxo-6-(trifluoromethyl)-1H-quinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
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

No literature data available for this compound.

Patent stripe

patents stripe