CID 16682774

3033-29-2

Structural Information

Molecular Formula

C₁₉H₃₈O₂SSn

SMILES

CCCCCCCC[Sn]1(OC(=O)CCS1)CCCCCCCC

InChI

InChI=1S/2C8H17.C3H6O2S.Sn/c2*1-3-5-7-8-6-4-2;4-3(5)1-2-6;/h2*1,3-8H2,2H3;6H,1-2H2,(H,4,5);/q;;;+2/p-2

InChIKey

WLDRJVJOEKXTIE-UHFFFAOYSA-L

Compound name

2,2-dioctyl-1,3,2-oxathiastanninan-6-one

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 69
Patents: 450.16147 Da
Monoisotopic Mass: None
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]+	451.168746	206.3
[M+Na]+	473.150688	207.1
[M-H]-	449.154194	207.0
[M+NH4]+	468.195293	219.8
[M+K]+	489.124628	203.4
[M+H-H2O]+	433.158730	198.4
[M+HCOO]-	495.159671	216.3
[M+CH3COO]-	509.175321	216.9
[M+Na-2H]-	471.136136	202.7
[M]+	450.16092142	211.5
[M]-	450.16201858	211.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe