CID 212529

5-heptylpicolinic acid

Structural Information

Molecular Formula

C₁₃H₁₉NO₂

SMILES

CCCCCCCC1=CN=C(C=C1)C(=O)O

InChI

InChI=1S/C13H19NO2/c1-2-3-4-5-6-7-11-8-9-12(13(15)16)14-10-11/h8-10H,2-7H2,1H3,(H,15,16)

InChIKey

RXWKVXFXMNGIIC-UHFFFAOYSA-N

Compound name

5-heptylpyridine-2-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
Patents: 221.14159 Da
Monoisotopic Mass: 4.2
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]+	222.148866	152.4
[M+Na]+	244.130808	158.6
[M-H]-	220.134314	152.7
[M+NH4]+	239.175413	168.8
[M+K]+	260.104748	155.5
[M+H-H2O]+	204.138850	145.3
[M+HCOO]-	266.139791	172.5
[M+CH3COO]-	280.155441	188.5
[M+Na-2H]-	242.116256	156.0
[M]+	221.14104142	154.3
[M]-	221.14213858	154.3

Literature stripe

literature stripe

Patent stripe

patents stripe