Metabolite 2,8-bis-trifluoromethyl-4-quinoline carboxylic acid

Name

2,8-bis-trifluoromethyl-4-quinoline carboxylic acid

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

462L37KS1K

CAS number

Not Available

Weight

Average: 309.164
Monoisotopic: 309.022447639

Chemical Formula

C₁₂H₅F₆NO₂

InChI Key

QJTJIQBSZLFWFS-UHFFFAOYSA-N

InChI

InChI=1S/C12H5F6NO2/c13-11(14,15)7-3-1-2-5-6(10(20)21)4-8(12(16,17)18)19-9(5)7/h1-4H,(H,20,21)

IUPAC Name

2,8-bis(trifluoromethyl)quinoline-4-carboxylic acid

SMILES

OC(=O)C1=CC(=NC2=C1C=CC=C2C(F)(F)F)C(F)(F)F

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-052f-0091000000-e6389108c564b5ecabb4
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03di-0039000000-c483a272056520c49992
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-08fr-0098000000-b48945fc72b6e14117a3
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03di-0039000000-5ab92b85b26a2a8ddf72
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0bt9-0059000000-9201cf80c0f020ab38af
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0002-0090000000-d292bf9d2ba6295fc28e
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03di-0091000000-afb6188594f6957b7a4e

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	153.2193955	predicted	DarkChem Lite v0.1.0
[M-H]-	156.7034	predicted	DeepCCS 1.0 (2019)
[M+H]+	153.5323955	predicted	DarkChem Lite v0.1.0
[M+H]+	159.0614	predicted	DeepCCS 1.0 (2019)
[M+Na]+	153.0760955	predicted	DarkChem Lite v0.1.0
[M+Na]+	165.6975	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties