CID 169361

31778-15-1

Structural Information

Molecular Formula

C₂₁H₄₂O₂S

SMILES

CCCCCCCCCCCCCCCCCCOC(=O)CCS

InChI

InChI=1S/C21H42O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-23-21(22)18-20-24/h24H,2-20H2,1H3

InChIKey

UCUPUEARJPTGKU-UHFFFAOYSA-N

Compound name

octadecyl 3-sulfanylpropanoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 1054
Patents: 358.29056 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]+	359.29784	195.7
[M+Na]+	381.27978	202.3
[M+NH4]+	376.32438	201.3
[M+K]+	397.25372	191.6
[M-H]-	357.28328	194.4
[M+Na-2H]-	379.26523	194.8
[M]+	358.29001	196.5
[M]-	358.29111	196.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe