CID 82462

10220-46-9

Structural Information

Molecular Formula

C₂₀H₄₀O₂S

SMILES

CCCCCCCCCCCCCCCCCCOC(=O)CS

InChI

InChI=1S/C20H40O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-20(21)19-23/h23H,2-19H2,1H3

InChIKey

JQTFPHLEQLLQOT-UHFFFAOYSA-N

Compound name

octadecyl 2-sulfanylacetate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 3
References: 444
Patents: 344.2749 Da
Monoisotopic Mass: 9.1
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]+	345.28218	192.2
[M+Na]+	367.26412	193.5
[M-H]-	343.26762	189.9
[M+NH4]+	362.30872	206.2
[M+K]+	383.23806	189.3
[M+H-H2O]+	327.27216	184.6
[M+HCOO]-	389.27310	205.6
[M+CH3COO]-	403.28875	215.9
[M+Na-2H]-	365.24957	187.6
[M]+	344.27435	202.2
[M]-	344.27545	202.2

Literature stripe

literature stripe

Patent stripe

patents stripe