CID 169721

Carboxymefloquine

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: 64
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]+	310.02974	170.8
[M+Na]+	332.01168	176.1
[M+NH4]+	327.05628	172.4
[M+K]+	347.98562	172.8
[M-H]-	308.01518	163.6
[M+Na-2H]-	329.99713	171.0
[M]+	309.02191	169.1
[M]-	309.02301	169.1

Literature stripe

literature stripe

Patent stripe

patents stripe