CID 3025144

Pyridine, 3-((butylthio)methyl)-

Structural Information

Molecular Formula

C₁₀H₁₅NS

SMILES

CCCCSCC1=CN=CC=C1

InChI

InChI=1S/C10H15NS/c1-2-3-7-12-9-10-5-4-6-11-8-10/h4-6,8H,2-3,7,9H2,1H3

InChIKey

UTVAECQXLLUARJ-UHFFFAOYSA-N

Compound name

3-(butylsulfanylmethyl)pyridine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 15
Patents: 181.09251 Da
Monoisotopic Mass: 2.6
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]+	182.099786	138.0
[M+Na]+	204.081728	145.5
[M-H]-	180.085234	140.1
[M+NH4]+	199.126333	157.5
[M+K]+	220.055668	142.4
[M+H-H2O]+	164.089770	131.4
[M+HCOO]-	226.090711	155.8
[M+CH3COO]-	240.106361	181.0
[M+Na-2H]-	202.067176	142.3
[M]+	181.09196142	141.0
[M]-	181.09305858	141.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe