CID 171850

Dodecyltin tris(isooctyl thioglycolate)

Structural Information

Molecular Formula
C42H82O6S3Sn
SMILES
CCCCCCCCCCCC[Sn](SCC(=O)OCCCCCC(C)C)(SCC(=O)OCCCCCC(C)C)SCC(=O)OCCCCCC(C)C
InChI
InChI=1S/C12H25.3C10H20O2S.Sn/c1-3-5-7-9-11-12-10-8-6-4-2;3*1-9(2)6-4-3-5-7-12-10(11)8-13;/h1,3-12H2,2H3;3*9,13H,3-8H2,1-2H3;/q;;;;+3/p-3
InChIKey
BRTAUCXEBFNCRH-UHFFFAOYSA-K
Compound name
6-methylheptyl 2-[dodecyl-bis[[2-(6-methylheptoxy)-2-oxoethyl]sulfanyl]stannyl]sulfanylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

898.42957 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 899.43685 316.3
[M+Na]+ 921.41879 323.0
[M+NH4]+ 916.46339 322.3
[M+K]+ 937.39273 317.7
[M-H]- 897.42229 303.9
[M+Na-2H]- 919.40424 313.2
[M]+ 898.42902 315.3
[M]- 898.43012 315.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.