CID 3064642

4-(2-butylthioethyl)pyridine

Structural Information

Molecular Formula

C₁₁H₁₇NS

SMILES

CCCCSCCC1=CC=NC=C1

InChI

InChI=1S/C11H17NS/c1-2-3-9-13-10-6-11-4-7-12-8-5-11/h4-5,7-8H,2-3,6,9-10H2,1H3

InChIKey

PIQWENXMGRMGOC-UHFFFAOYSA-N

Compound name

4-(2-butylsulfanylethyl)pyridine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 195.10817 Da
Monoisotopic Mass: 3.0
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]+	196.11545	142.5
[M+Na]+	218.09739	149.5
[M-H]-	194.10089	144.4
[M+NH4]+	213.14199	161.4
[M+K]+	234.07133	146.1
[M+H-H2O]+	178.10543	135.6
[M+HCOO]-	240.10637	159.9
[M+CH3COO]-	254.12202	184.0
[M+Na-2H]-	216.08284	146.3
[M]+	195.10762	145.8
[M]-	195.10872	145.8

Literature stripe

literature stripe

Patent stripe

patents stripe