CID 106928

Methyltintris(2-(3,5,5-trimethylhexanoyloxy)ethylmercaptide)

Structural Information

Molecular Formula

C₃₄H₆₆O₆S₃Sn

SMILES

CC(CC(=O)OCCS[Sn](C)(SCCOC(=O)CC(C)CC(C)(C)C)SCCOC(=O)CC(C)CC(C)(C)C)CC(C)(C)C

InChI

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

InChIKey

BABFIOGTMBXLHI-UHFFFAOYSA-K

Compound name

2-[methyl-bis[2-(3,5,5-trimethylhexanoyloxy)ethylsulfanyl]stannyl]sulfanylethyl 3,5,5-trimethylhexanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
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	285.2
[M+Na]+	809.293618	285.2
[M-H]-	785.297124	278.0
[M+NH4]+	804.338223	297.6
[M+K]+	825.267558	296.4
[M+H-H2O]+	769.301660	280.2
[M+HCOO]-	831.302601	282.1
[M+CH3COO]-	845.318251	273.8
[M+Na-2H]-	807.279066	268.4
[M]+	786.30385142	293.8
[M]-	786.30494858	293.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe