CID 61715

3-isobutylpyridine

Structural Information

Molecular Formula

C₉H₁₃N

SMILES

CC(C)CC1=CN=CC=C1

InChI

InChI=1S/C9H13N/c1-8(2)6-9-4-3-5-10-7-9/h3-5,7-8H,6H2,1-2H3

InChIKey

DEGXTCKEZCCZOP-UHFFFAOYSA-N

Compound name

3-(2-methylpropyl)pyridine

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 0
References: 1523
Patents: 135.1048 Da
Monoisotopic Mass: 2.5
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]+	136.112076	128.3
[M+Na]+	158.094018	135.5
[M-H]-	134.097524	130.5
[M+NH4]+	153.138623	148.9
[M+K]+	174.067958	134.1
[M+H-H2O]+	118.102060	122.0
[M+HCOO]-	180.103001	150.6
[M+CH3COO]-	194.118651	175.0
[M+Na-2H]-	156.079466	135.6
[M]+	135.10425142	128.1
[M]-	135.10534858	128.1

Literature stripe

literature stripe

Patent stripe

patents stripe