CID 20844333

57105-89-2

Structural Information

Molecular Formula

C₃₄H₆₆O₆S₃Sn

SMILES

CCCCC(CC)COC(=O)CCS[Sn](C)(SCCC(=O)OCC(CC)CCCC)SCCC(=O)OCC(CC)CCCC

InChI

InChI=1S/3C11H22O2S.CH3.Sn/c3*1-3-5-6-10(4-2)9-13-11(12)7-8-14;;/h3*10,14H,3-9H2,1-2H3;1H3;/q;;;;+3/p-3

InChIKey

KYZLXWJKUOQWPO-UHFFFAOYSA-K

Compound name

2-ethylhexyl 3-[bis[[3-(2-ethylhexoxy)-3-oxopropyl]sulfanyl]-methylstannyl]sulfanylpropanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
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

No patent data available for this compound.