CID 3025111

Pyridine, 3-((pentylthio)methyl)-

Structural Information

Molecular Formula

C₁₁H₁₇NS

SMILES

CCCCCSCC1=CN=CC=C1

InChI

InChI=1S/C11H17NS/c1-2-3-4-8-13-10-11-6-5-7-12-9-11/h5-7,9H,2-4,8,10H2,1H3

InChIKey

HUAICTNUOVBHSK-UHFFFAOYSA-N

Compound name

3-(pentylsulfanylmethyl)pyridine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 15
Patents: 195.10817 Da
Monoisotopic Mass: 3.1
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]+	196.115446	142.5
[M+Na]+	218.097388	149.5
[M-H]-	194.100894	144.4
[M+NH4]+	213.141993	161.4
[M+K]+	234.071328	146.1
[M+H-H2O]+	178.105430	135.6
[M+HCOO]-	240.106371	159.9
[M+CH3COO]-	254.122021	184.0
[M+Na-2H]-	216.082836	146.3
[M]+	195.10762142	145.8
[M]-	195.10871858	145.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe