CID 3055220

5-(4-chlorobutoxy)picolinic acid

Structural Information

Molecular Formula

C₁₀H₁₂ClNO₃

SMILES

C1=CC(=NC=C1OCCCCCl)C(=O)O

InChI

InChI=1S/C10H12ClNO3/c11-5-1-2-6-15-8-3-4-9(10(13)14)12-7-8/h3-4,7H,1-2,5-6H2,(H,13,14)

InChIKey

NPAUPKKDRMTHSQ-UHFFFAOYSA-N

Compound name

5-(4-chlorobutoxy)pyridine-2-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 15
Patents: 229.05057 Da
Monoisotopic Mass: 2.0
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]+	230.057846	146.1
[M+Na]+	252.039788	154.3
[M-H]-	228.043294	146.9
[M+NH4]+	247.084393	163.1
[M+K]+	268.013728	150.6
[M+H-H2O]+	212.047830	140.2
[M+HCOO]-	274.048771	162.9
[M+CH3COO]-	288.064421	185.3
[M+Na-2H]-	250.025236	151.1
[M]+	229.05002142	150.4
[M]-	229.05111858	150.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe