CID 3052395

5-(3-chloropropylthio)picolinic acid

Structural Information

Molecular Formula

C₉H₁₀ClNO₂S

SMILES

C1=CC(=NC=C1SCCCCl)C(=O)O

InChI

InChI=1S/C9H10ClNO2S/c10-4-1-5-14-7-2-3-8(9(12)13)11-6-7/h2-3,6H,1,4-5H2,(H,12,13)

InChIKey

FKKZJKIJCRUTPO-UHFFFAOYSA-N

Compound name

5-(3-chloropropylsulfanyl)pyridine-2-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 3
Patents: 231.01208 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]+	232.01936	144.6
[M+Na]+	254.00130	153.2
[M-H]-	230.00480	145.8
[M+NH4]+	249.04590	162.1
[M+K]+	269.97524	148.4
[M+H-H2O]+	214.00934	139.3
[M+HCOO]-	276.01028	156.3
[M+CH3COO]-	290.02593	184.0
[M+Na-2H]-	251.98675	147.0
[M]+	231.01153	149.1
[M]-	231.01263	149.1

Literature stripe

literature stripe

Patent stripe

patents stripe