CID 24212916

882863-88-9

Structural Information

Molecular Formula

C₁₂H₁₇NS

SMILES

CC1=CC(=CC=C1)SC2CCNCC2

InChI

InChI=1S/C12H17NS/c1-10-3-2-4-12(9-10)14-11-5-7-13-8-6-11/h2-4,9,11,13H,5-8H2,1H3

InChIKey

YQBDIWRBPACVPJ-UHFFFAOYSA-N

Compound name

4-(3-methylphenyl)sulfanylpiperidine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 207.10817 Da
Monoisotopic Mass: 2.9
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]+	208.115446	145.0
[M+Na]+	230.097388	150.5
[M-H]-	206.100894	148.3
[M+NH4]+	225.141993	162.4
[M+K]+	246.071328	145.8
[M+H-H2O]+	190.105430	138.0
[M+HCOO]-	252.106371	158.0
[M+CH3COO]-	266.122021	156.0
[M+Na-2H]-	228.082836	147.0
[M]+	207.10762142	140.5
[M]-	207.10871858	140.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe