CID 37490

Isothioate

Structural Information

Molecular Formula

C₇H₁₇O₂PS₃

SMILES

CC(C)SCCSP(=S)(OC)OC

InChI

InChI=1S/C7H17O2PS3/c1-7(2)12-5-6-13-10(11,8-3)9-4/h7H,5-6H2,1-4H3

InChIKey

SPCNPOWOBZQWJK-UHFFFAOYSA-N

Compound name

dimethoxy-(2-propan-2-ylsulfanylethylsulfanyl)-sulfanylidene-lambda5-phosphane

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 24511
Patents: 260.01282 Da
Monoisotopic Mass: 3.1
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]+	261.02010	150.1
[M+Na]+	283.00204	155.5
[M-H]-	259.00554	148.1
[M+NH4]+	278.04664	167.4
[M+K]+	298.97598	151.1
[M+H-H2O]+	243.01008	141.4
[M+HCOO]-	305.01102	160.1
[M+CH3COO]-	319.02667	195.4
[M+Na-2H]-	280.98749	146.5
[M]+	260.01227	155.0
[M]-	260.01337	155.0

Literature stripe

literature stripe

Patent stripe

patents stripe