CID 13531459

25168-24-5

Structural Information

Molecular Formula
C28H56O4S2Sn
SMILES
CCCC[Sn](CCCC)(SCC(=O)OCCCCCC(C)C)SCC(=O)OCCCCCC(C)C
InChI
InChI=1S/2C10H20O2S.2C4H9.Sn/c2*1-9(2)6-4-3-5-7-12-10(11)8-13;2*1-3-4-2;/h2*9,13H,3-8H2,1-2H3;2*1,3-4H2,2H3;/q;;;;+2/p-2
InChIKey
VNPRJHMMOKDEDZ-UHFFFAOYSA-L
Compound name
6-methylheptyl 2-[dibutyl-[2-(6-methylheptoxy)-2-oxoethyl]sulfanylstannyl]sulfanylacetate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

2
References

951
Patents

640.2642 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 641.27148 272.7
[M+Na]+ 663.25342 276.1
[M-H]- 639.25692 257.9
[M+NH4]+ 658.29802 277.5
[M+K]+ 679.22736 279.3
[M+H-H2O]+ 623.26146 271.8
[M+HCOO]- 685.26240 273.8
[M+CH3COO]- 699.27805 253.4
[M+Na-2H]- 661.23887 255.6
[M]+ 640.26365 274.8
[M]- 640.26475 274.8
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