CID 198227

41135-83-5

Structural Information

Molecular Formula

C₁₀H₁₂ClNO₂

SMILES

C1=CC(=NC=C1CCCCCl)C(=O)O

InChI

InChI=1S/C10H12ClNO2/c11-6-2-1-3-8-4-5-9(10(13)14)12-7-8/h4-5,7H,1-3,6H2,(H,13,14)

InChIKey

FTOROJYDIDEAIN-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 93
Patents: 213.05565 Da
Monoisotopic Mass: 2.3
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]+	214.062926	143.6
[M+Na]+	236.044868	151.8
[M-H]-	212.048374	144.3
[M+NH4]+	231.089473	161.2
[M+K]+	252.018808	147.6
[M+H-H2O]+	196.052910	137.8
[M+HCOO]-	258.053851	160.1
[M+CH3COO]-	272.069501	183.3
[M+Na-2H]-	234.030316	148.5
[M]+	213.05510142	146.3
[M]-	213.05619858	146.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe