CID 24407

Diisopentyl sulfoxide

Structural Information

Molecular Formula

C₁₀H₂₂OS

SMILES

CC(C)CCS(=O)CCC(C)C

InChI

InChI=1S/C10H22OS/c1-9(2)5-7-12(11)8-6-10(3)4/h9-10H,5-8H2,1-4H3

InChIKey

WXYDKGMJJFFORR-UHFFFAOYSA-N

Compound name

3-methyl-1-(3-methylbutylsulfinyl)butane

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 981
Patents: 190.13913 Da
Monoisotopic Mass: 2.6
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]+	191.146406	145.5
[M+Na]+	213.128348	150.6
[M-H]-	189.131854	145.5
[M+NH4]+	208.172953	165.8
[M+K]+	229.102288	149.5
[M+H-H2O]+	173.136390	140.3
[M+HCOO]-	235.137331	159.8
[M+CH3COO]-	249.152981	186.8
[M+Na-2H]-	211.113796	143.5
[M]+	190.13858142	149.3
[M]-	190.13967858	149.3

Literature stripe

literature stripe

Patent stripe

patents stripe