CID 10171359

1-isothiocyanato-8-(methylthio)octane

Structural Information

Molecular Formula

C₁₀H₁₉NS₂

SMILES

CSCCCCCCCCN=C=S

InChI

InChI=1S/C10H19NS2/c1-13-9-7-5-3-2-4-6-8-11-10-12/h2-9H2,1H3

InChIKey

BFBMDZOSZQDEKW-UHFFFAOYSA-N

Compound name

1-isothiocyanato-8-methylsulfanyloctane

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 92
Patents: 217.09589 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]+	218.10317	150.8
[M+Na]+	240.08511	159.4
[M+NH4]+	235.12971	159.2
[M+K]+	256.05905	147.8
[M-H]-	216.08861	151.9
[M+Na-2H]-	238.07056	152.9
[M]+	217.09534	153.1
[M]-	217.09644	153.1

Literature stripe

literature stripe

Patent stripe

patents stripe