CID 169721

35853-50-0

Structural Information

Molecular Formula

C₁₂H₅F₆NO₂

SMILES

C1=CC2=C(C(=C1)C(F)(F)F)N=C(C=C2C(=O)O)C(F)(F)F

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)

InChIKey

QJTJIQBSZLFWFS-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 17
References: 68
Patents: 309.02246 Da
Monoisotopic Mass: 3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	310.029736	161.0
[M+Na]+	332.011678	172.1
[M-H]-	308.015184	156.1
[M+NH4]+	327.056283	175.0
[M+K]+	347.985618	166.9
[M+H-H2O]+	292.019720	150.0
[M+HCOO]-	354.020661	171.4
[M+CH3COO]-	368.036311	201.7
[M+Na-2H]-	329.997126	165.1
[M]+	309.02191142	153.7
[M]-	309.02300858	153.7

Literature stripe

literature stripe

Patent stripe

patents stripe