CID 19546

Lauryl thioglycolate

Structural Information

Molecular Formula

C₁₄H₂₈O₂S

SMILES

CCCCCCCCCCCCOC(=O)CS

InChI

InChI=1S/C14H28O2S/c1-2-3-4-5-6-7-8-9-10-11-12-16-14(15)13-17/h17H,2-13H2,1H3

InChIKey

TVMDUMQNXXNGMG-UHFFFAOYSA-N

Compound name

dodecyl 2-sulfanylacetate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 1641
Patents: 260.181 Da
Monoisotopic Mass: 5.9
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]+	261.18828	166.1
[M+Na]+	283.17022	170.0
[M-H]-	259.17372	165.1
[M+NH4]+	278.21482	183.6
[M+K]+	299.14416	167.4
[M+H-H2O]+	243.17826	159.7
[M+HCOO]-	305.17920	181.5
[M+CH3COO]-	319.19485	198.2
[M+Na-2H]-	281.15567	164.5
[M]+	260.18045	174.0
[M]-	260.18155	174.0

Literature stripe

literature stripe

Patent stripe

patents stripe