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: 11
Patents: 786.3044 Da
Monoisotopic Mass: None
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	787.311676	304.1
[M+Na]+	809.293618	304.7
[M-H]-	785.297124	289.0
[M+NH4]+	804.338223	312.2
[M+K]+	825.267558	311.9
[M+H-H2O]+	769.301660	303.5
[M+HCOO]-	831.302601	297.8
[M+CH3COO]-	845.318251	274.8
[M+Na-2H]-	807.279066	284.4
[M]+	786.30385142	307.4
[M]-	786.30494858	307.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe