84332-96-7 (C32H62O4SSn)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCS[Sn](CCCC)(CCCC)OC(=O)/C=C\C(=O)OCC(CC)CCCC

InChI

InChI=1S/C12H20O4.C12H26S.2C4H9.Sn/c1-3-5-6-10(4-2)9-16-12(15)8-7-11(13)14;1-2-3-4-5-6-7-8-9-10-11-12-13;2*1-3-4-2;/h7-8,10H,3-6,9H2,1-2H3,(H,13,14);13H,2-12H2,1H3;2*1,3-4H2,2H3;/q;;;;+2/p-2/b8-7-;;;;

InChIKey

XXCJOZIWNCFURY-LIIRSGIESA-L

Compound name

4-O-[dibutyl(dodecylsulfanyl)stannyl] 1-O-(2-ethylhexyl) (Z)-but-2-enedioate

Related CIDs

2D Structure

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]+	663.346376	274.4
[M+Na]+	685.328318	279.5
[M-H]-	661.331824	260.8
[M+NH4]+	680.372923	279.1
[M+K]+	701.302258	282.1
[M+H-H2O]+	645.336360	273.1
[M+HCOO]-	707.337301	278.7
[M+CH3COO]-	721.352951	259.5
[M+Na-2H]-	683.313766	257.0
[M]+	662.33855142	274.8
[M]-	662.33964858	274.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

663.346376

274.4

[M+Na]+

685.328318

279.5

[M-H]-

661.331824

260.8

[M+NH4]+

680.372923

279.1

[M+K]+

701.302258

282.1

[M+H-H2O]+

645.336360

273.1

[M+HCOO]-

707.337301

278.7

[M+CH3COO]-

721.352951

259.5

[M+Na-2H]-

683.313766

257.0

[M]+

662.33855142

274.8

[M]-

662.33964858

274.8

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

84332-96-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe