CID 210342

Brn 1447692

Structural Information

Molecular Formula

C₁₁H₁₇NS

SMILES

CC(C)(C)SCCC1=CC=NC=C1

InChI

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

InChIKey

VZMAGTMHOFOXKM-UHFFFAOYSA-N

Compound name

4-(2-tert-butylsulfanylethyl)pyridine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 21
Patents: 195.10817 Da
Monoisotopic Mass: 2.4
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	144.1
[M+Na]+	218.097388	151.6
[M-H]-	194.100894	146.3
[M+NH4]+	213.141993	163.2
[M+K]+	234.071328	148.6
[M+H-H2O]+	178.105430	137.8
[M+HCOO]-	240.106371	160.0
[M+CH3COO]-	254.122021	183.6
[M+Na-2H]-	216.082836	148.4
[M]+	195.10762142	146.8
[M]-	195.10871858	146.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe