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: 1223
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	196.4
[M+Na]+	381.27978	197.3
[M-H]-	357.28328	194.0
[M+NH4]+	376.32438	209.9
[M+K]+	397.25372	192.9
[M+H-H2O]+	341.28782	188.7
[M+HCOO]-	403.28876	209.5
[M+CH3COO]-	417.30441	218.9
[M+Na-2H]-	379.26523	191.3
[M]+	358.29001	206.8
[M]-	358.29111	206.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe