CID 479447

Methyl 3-sulfinyldodecanoate

Structural Information

Molecular Formula

C₁₂H₂₄O₃S

SMILES

CCCCCCCCCS(=O)CC(=O)OC

InChI

InChI=1S/C12H24O3S/c1-3-4-5-6-7-8-9-10-16(14)11-12(13)15-2/h3-11H2,1-2H3

InChIKey

RPIZDDDUAUZCNQ-UHFFFAOYSA-N

Compound name

methyl 2-nonylsulfinylacetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 0
Patents: 248.14462 Da
Monoisotopic Mass: 3.3
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]+	249.15190	160.1
[M+Na]+	271.13384	164.7
[M-H]-	247.13734	159.5
[M+NH4]+	266.17844	177.9
[M+K]+	287.10778	162.9
[M+H-H2O]+	231.14188	154.0
[M+HCOO]-	293.14282	175.5
[M+CH3COO]-	307.15847	194.2
[M+Na-2H]-	269.11929	158.4
[M]+	248.14407	167.3
[M]-	248.14517	167.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.