CID 69662

Decyl sulfide

Structural Information

Molecular Formula

C₂₀H₄₂S

SMILES

CCCCCCCCCCSCCCCCCCCCC

InChI

InChI=1S/C20H42S/c1-3-5-7-9-11-13-15-17-19-21-20-18-16-14-12-10-8-6-4-2/h3-20H2,1-2H3

InChIKey

RKYMVQJWYYOIJB-UHFFFAOYSA-N

Compound name

1-decylsulfanyldecane

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 675
Patents: 314.30072 Da
Monoisotopic Mass: 9.9
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]+	315.30800	185.2
[M+Na]+	337.28994	186.6
[M-H]-	313.29344	183.0
[M+NH4]+	332.33454	200.7
[M+K]+	353.26388	181.7
[M+H-H2O]+	297.29798	177.8
[M+HCOO]-	359.29892	199.0
[M+CH3COO]-	373.31457	213.2
[M+Na-2H]-	335.27539	181.6
[M]+	314.30017	193.8
[M]-	314.30127	193.8

Literature stripe

literature stripe

Patent stripe

patents stripe