CID 459492

40089-91-6

Structural Information

Molecular Formula

C₁₃H₂₁N

SMILES

CCCCCCCCC1=CC=NC=C1

InChI

InChI=1S/C13H21N/c1-2-3-4-5-6-7-8-13-9-11-14-12-10-13/h9-12H,2-8H2,1H3

InChIKey

IJVGJECZAOTXGV-UHFFFAOYSA-N

Compound name

4-octylpyridine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 162
Patents: 191.1674 Da
Monoisotopic Mass: 4.8
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]+	192.17468	146.5
[M+Na]+	214.15662	152.3
[M-H]-	190.16012	147.8
[M+NH4]+	209.20122	164.9
[M+K]+	230.13056	149.3
[M+H-H2O]+	174.16466	139.2
[M+HCOO]-	236.16560	168.5
[M+CH3COO]-	250.18125	186.3
[M+Na-2H]-	212.14207	152.7
[M]+	191.16685	148.4
[M]-	191.16795	148.4

Literature stripe

literature stripe

Patent stripe

patents stripe