CID 77289

Methyl n-octyl sulfide

Structural Information

Molecular Formula

C₉H₂₀S

SMILES

CCCCCCCCSC

InChI

InChI=1S/C9H20S/c1-3-4-5-6-7-8-9-10-2/h3-9H2,1-2H3

InChIKey

AHCJTMBRROLNHV-UHFFFAOYSA-N

Compound name

1-methylsulfanyloctane

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 4
References: 653
Patents: 160.12857 Da
Monoisotopic Mass: 4.8
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]+	161.135846	137.3
[M+Na]+	183.117788	143.3
[M-H]-	159.121294	137.3
[M+NH4]+	178.162393	159.0
[M+K]+	199.091728	141.5
[M+H-H2O]+	143.125830	132.2
[M+HCOO]-	205.126771	154.6
[M+CH3COO]-	219.142421	180.5
[M+Na-2H]-	181.103236	139.2
[M]+	160.12802142	141.8
[M]-	160.12911858	141.8

Literature stripe

literature stripe

Patent stripe

patents stripe