CID 212527

5-pentylpicolinic acid

Structural Information

Molecular Formula

C₁₁H₁₅NO₂

SMILES

CCCCCC1=CN=C(C=C1)C(=O)O

InChI

InChI=1S/C11H15NO2/c1-2-3-4-5-9-6-7-10(11(13)14)12-8-9/h6-8H,2-5H2,1H3,(H,13,14)

InChIKey

BOHRWPVFCVAKKS-UHFFFAOYSA-N

Compound name

5-pentylpyridine-2-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 32
Patents: 193.11028 Da
Monoisotopic Mass: 3.1
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]+	194.11756	143.6
[M+Na]+	216.09950	155.6
[M+NH4]+	211.14410	150.8
[M+K]+	232.07344	149.5
[M-H]-	192.10300	144.2
[M+Na-2H]-	214.08495	149.2
[M]+	193.10973	145.3
[M]-	193.11083	145.3

Literature stripe

literature stripe

Patent stripe

patents stripe