CID 18319

Dodecyl methyl sulfoxide

Structural Information

Molecular Formula

C₁₃H₂₈OS

SMILES

CCCCCCCCCCCCS(=O)C

InChI

InChI=1S/C13H28OS/c1-3-4-5-6-7-8-9-10-11-12-13-15(2)14/h3-13H2,1-2H3

InChIKey

CJPDBKNETSCHCH-UHFFFAOYSA-N

Compound name

1-methylsulfinyldodecane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 3439
Patents: 232.18608 Da
Monoisotopic Mass: 4.9
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]+	233.19336	158.5
[M+Na]+	255.17530	162.8
[M-H]-	231.17880	157.7
[M+NH4]+	250.21990	177.2
[M+K]+	271.14924	160.0
[M+H-H2O]+	215.18334	152.5
[M+HCOO]-	277.18428	173.9
[M+CH3COO]-	291.19993	194.2
[M+Na-2H]-	253.16075	157.2
[M]+	232.18553	164.6
[M]-	232.18663	164.6

Literature stripe

literature stripe

Patent stripe

patents stripe