CID 14842744

123158-30-5

Structural Information

Molecular Formula

C₁₁H₆F₃NO₃

SMILES

C1=CC2=C(C=C1C(F)(F)F)C(=O)C=C(N2)C(=O)O

InChI

InChI=1S/C11H6F3NO3/c12-11(13,14)5-1-2-7-6(3-5)9(16)4-8(15-7)10(17)18/h1-4H,(H,15,16)(H,17,18)

InChIKey

ZPAPYXXHJHFMJO-UHFFFAOYSA-N

Compound name

4-oxo-6-(trifluoromethyl)-1H-quinoline-2-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 5
Patents: 257.02997 Da
Monoisotopic Mass: 2.2
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]+	258.037246	149.1
[M+Na]+	280.019188	159.8
[M-H]-	256.022694	146.6
[M+NH4]+	275.063793	164.6
[M+K]+	295.993128	154.8
[M+H-H2O]+	240.027230	140.8
[M+HCOO]-	302.028171	163.7
[M+CH3COO]-	316.043821	189.3
[M+Na-2H]-	278.004636	154.3
[M]+	257.02942142	144.8
[M]-	257.03051858	144.8

Literature stripe

literature stripe

Patent stripe

patents stripe