CID 22833337

Methyltin tris(isooctyl mercaptoacetate)

Structural Information

Molecular Formula
C31H60O6S3Sn
SMILES
CC(C)CCCCCOC(=O)CS[Sn](C)(SCC(=O)OCCCCCC(C)C)SCC(=O)OCCCCCC(C)C
InChI
InChI=1S/3C10H20O2S.CH3.Sn/c3*1-9(2)6-4-3-5-7-12-10(11)8-13;;/h3*9,13H,3-8H2,1-2H3;1H3;/q;;;;+3/p-3
InChIKey
NIXLJQORAUOBAU-UHFFFAOYSA-K
Compound name
6-methylheptyl 2-[methyl-bis[[2-(6-methylheptoxy)-2-oxoethyl]sulfanyl]stannyl]sulfanylacetate
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

0
References

108
Patents

744.2574 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 745.26468 294.0
[M+Na]+ 767.24662 295.1
[M-H]- 743.25012 280.0
[M+NH4]+ 762.29122 302.2
[M+K]+ 783.22056 301.2
[M+H-H2O]+ 727.25466 293.8
[M+HCOO]- 789.25560 288.8
[M+CH3COO]- 803.27125 267.2
[M+Na-2H]- 765.23207 275.5
[M]+ 744.25685 297.3
[M]- 744.25795 297.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe