CID 100971

Octyltintris(2-ethylhexyl 3-mercaptopropionate)

Structural Information

Molecular Formula
C41H80O6S3Sn
SMILES
CCCCCCCC[Sn](SCCC(=O)OCC(CC)CCCC)(SCCC(=O)OCC(CC)CCCC)SCCC(=O)OCC(CC)CCCC
InChI
InChI=1S/3C11H22O2S.C8H17.Sn/c3*1-3-5-6-10(4-2)9-13-11(12)7-8-14;1-3-5-7-8-6-4-2;/h3*10,14H,3-9H2,1-2H3;1,3-8H2,2H3;/q;;;;+3/p-3
InChIKey
PRCMHRHZMBQCLK-UHFFFAOYSA-K
Compound name
2-ethylhexyl 3-[bis[[3-(2-ethylhexoxy)-3-oxopropyl]sulfanyl]-octylstannyl]sulfanylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

884.4139 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 885.42118 326.9
[M+Na]+ 907.40312 326.4
[M-H]- 883.40662 309.4
[M+NH4]+ 902.44772 334.9
[M+K]+ 923.37706 336.2
[M+H-H2O]+ 867.41116 325.6
[M+HCOO]- 929.41210 317.9
[M+CH3COO]- 943.42775 291.9
[M+Na-2H]- 905.38857 304.3
[M]+ 884.41335 330.3
[M]- 884.41445 330.3
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.