CID 33185

Butyltin tris(isooctyl mercaptoacetate)

Structural Information

Molecular Formula
C34H66O6S3Sn
SMILES
CCCCCCC(C)OC(=O)CS[Sn](CCCC)(SCC(=O)OC(C)CCCCCC)SCC(=O)OC(C)CCCCCC
InChI
InChI=1S/3C10H20O2S.C4H9.Sn/c3*1-3-4-5-6-7-9(2)12-10(11)8-13;1-3-4-2;/h3*9,13H,3-8H2,1-2H3;1,3-4H2,2H3;/q;;;;+3/p-3
InChIKey
BRMYOHUXFCDIHF-UHFFFAOYSA-K
Compound name
octan-2-yl 2-[butyl-bis[(2-octan-2-yloxy-2-oxoethyl)sulfanyl]stannyl]sulfanylacetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

3
Patents

786.3044 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 787.31168 304.1
[M+Na]+ 809.29362 304.7
[M-H]- 785.29712 289.0
[M+NH4]+ 804.33822 312.2
[M+K]+ 825.26756 311.9
[M+H-H2O]+ 769.30166 303.5
[M+HCOO]- 831.30260 297.8
[M+CH3COO]- 845.31825 274.8
[M+Na-2H]- 807.27907 284.4
[M]+ 786.30385 307.4
[M]- 786.30495 307.4
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

patents stripe