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: 27294
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]+	261.020096	150.1
[M+Na]+	283.002038	155.5
[M-H]-	259.005544	148.1
[M+NH4]+	278.046643	167.4
[M+K]+	298.975978	151.1
[M+H-H2O]+	243.010080	141.4
[M+HCOO]-	305.011021	160.1
[M+CH3COO]-	319.026671	195.4
[M+Na-2H]-	280.987486	146.5
[M]+	260.01227142	155.0
[M]-	260.01336858	155.0

Literature stripe

literature stripe

Patent stripe

patents stripe