CID 673714

73775-26-5

Structural Information

Molecular Formula

C₁₅H₁₁NO₂S

SMILES

CC1=CC=C(S1)C2=NC3=CC=CC=C3C(=C2)C(=O)O

InChI

InChI=1S/C15H11NO2S/c1-9-6-7-14(19-9)13-8-11(15(17)18)10-4-2-3-5-12(10)16-13/h2-8H,1H3,(H,17,18)

InChIKey

SMFDPIVZZGFOPD-UHFFFAOYSA-N

Compound name

2-(5-methylthiophen-2-yl)quinoline-4-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 1
Patents: 269.05106 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]+	270.058336	158.3
[M+Na]+	292.040278	169.6
[M-H]-	268.043784	164.9
[M+NH4]+	287.084883	176.6
[M+K]+	308.014218	164.1
[M+H-H2O]+	252.048320	151.9
[M+HCOO]-	314.049261	176.3
[M+CH3COO]-	328.064911	171.4
[M+Na-2H]-	290.025726	160.8
[M]+	269.05051142	162.8
[M]-	269.05160858	162.8

Literature stripe

literature stripe

Patent stripe

patents stripe