CID 5142458

Benzyl cyclohexyl sulfide

Structural Information

Molecular Formula

C₁₃H₁₈S

SMILES

C1CCC(CC1)SCC2=CC=CC=C2

InChI

InChI=1S/C13H18S/c1-3-7-12(8-4-1)11-14-13-9-5-2-6-10-13/h1,3-4,7-8,13H,2,5-6,9-11H2

InChIKey

VCOSQMBNAFUJFK-UHFFFAOYSA-N

Compound name

cyclohexylsulfanylmethylbenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 95
Patents: 206.11292 Da
Monoisotopic Mass: 4.2
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]+	207.12020	145.2
[M+Na]+	229.10214	149.7
[M-H]-	205.10564	150.8
[M+NH4]+	224.14674	164.3
[M+K]+	245.07608	145.9
[M+H-H2O]+	189.11018	138.4
[M+HCOO]-	251.11112	160.7
[M+CH3COO]-	265.12677	156.8
[M+Na-2H]-	227.08759	147.8
[M]+	206.11237	142.0
[M]-	206.11347	142.0

Literature stripe

literature stripe

Patent stripe

patents stripe