CID 2774526

2-(propylthio)nicotinic acid

Structural Information

Molecular Formula

C₉H₁₁NO₂S

SMILES

CCCSC1=C(C=CC=N1)C(=O)O

InChI

InChI=1S/C9H11NO2S/c1-2-6-13-8-7(9(11)12)4-3-5-10-8/h3-5H,2,6H2,1H3,(H,11,12)

InChIKey

CSMDLVRDBYKTAH-UHFFFAOYSA-N

Compound name

2-propylsulfanylpyridine-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 9
References: 23
Patents: 197.05106 Da
Monoisotopic Mass: 2.1
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]+	198.058336	140.3
[M+Na]+	220.040278	148.3
[M-H]-	196.043784	141.5
[M+NH4]+	215.084883	158.3
[M+K]+	236.014218	145.2
[M+H-H2O]+	180.048320	134.1
[M+HCOO]-	242.049261	156.4
[M+CH3COO]-	256.064911	180.2
[M+Na-2H]-	218.025726	142.9
[M]+	197.05051142	142.9
[M]-	197.05160858	142.9

Literature stripe

literature stripe

Patent stripe

patents stripe