CID 16684097

53236-83-2

Structural Information

Molecular Formula

C₃₇H₇₂O₆S₃Sn

SMILES

CCCC[Sn](OC(=O)CCSCCCCCC(C)C)(OC(=O)CCSCCCCCC(C)C)OC(=O)CCSCCCCCC(C)C

InChI

InChI=1S/3C11H22O2S.C4H9.Sn/c3*1-10(2)6-4-3-5-8-14-9-7-11(12)13;1-3-4-2;/h3*10H,3-9H2,1-2H3,(H,12,13);1,3-4H2,2H3;/q;;;;+3/p-3

InChIKey

SEIPYZDMAMAWNY-UHFFFAOYSA-K

Compound name

[butyl-bis[3-(6-methylheptylsulfanyl)propanoyloxy]stannyl] 3-(6-methylheptylsulfanyl)propanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 828.3513 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]+	829.358576	314.0
[M+Na]+	851.340518	314.1
[M-H]-	827.344024	297.9
[M+NH4]+	846.385123	322.1
[M+K]+	867.314458	322.4
[M+H-H2O]+	811.348560	313.1
[M+HCOO]-	873.349501	306.5
[M+CH3COO]-	887.365151	282.2
[M+Na-2H]-	849.325966	293.0
[M]+	828.35075142	317.3
[M]-	828.35184858	317.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe