CID 138136

Ethyl tert-butyl disulphide

Structural Information

Molecular Formula

C₆H₁₄S₂

SMILES

CCSSC(C)(C)C

InChI

InChI=1S/C6H14S2/c1-5-7-8-6(2,3)4/h5H2,1-4H3

InChIKey

CLMXSBZIYJITQU-UHFFFAOYSA-N

Compound name

2-(ethyldisulfanyl)-2-methylpropane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 168
Patents: 150.0537 Da
Monoisotopic Mass: 2.3
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]+	151.06098	130.0
[M+Na]+	173.04292	137.6
[M-H]-	149.04642	130.5
[M+NH4]+	168.08752	152.2
[M+K]+	189.01686	135.3
[M+H-H2O]+	133.05096	125.5
[M+HCOO]-	195.05190	140.9
[M+CH3COO]-	209.06755	176.1
[M+Na-2H]-	171.02837	131.3
[M]+	150.05315	133.3
[M]-	150.05425	133.3

Literature stripe

literature stripe

Patent stripe

patents stripe