CID 4401495

Butyl tert-butyl sulfide

Structural Information

Molecular Formula

C₈H₁₈S

SMILES

CCCCSC(C)(C)C

InChI

InChI=1S/C8H18S/c1-5-6-7-9-8(2,3)4/h5-7H2,1-4H3

InChIKey

XRYKNXGXIFPTKH-UHFFFAOYSA-N

Compound name

1-tert-butylsulfanylbutane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 114
Patents: 146.11292 Da
Monoisotopic Mass: 3.1
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]+	147.12020	135.9
[M+Na]+	169.10214	146.2
[M+NH4]+	164.14674	145.1
[M+K]+	185.07608	137.9
[M-H]-	145.10564	136.2
[M+Na-2H]-	167.08759	139.4
[M]+	146.11237	138.0
[M]-	146.11347	138.0

Literature stripe

literature stripe

Patent stripe

patents stripe