CID 201070

Bayer 30237

Structural Information

Molecular Formula

C₉H₁₃O₂PS₂

SMILES

COP(=S)(C)OC1=CC=C(C=C1)SC

InChI

InChI=1S/C9H13O2PS2/c1-10-12(2,13)11-8-4-6-9(14-3)7-5-8/h4-7H,1-3H3

InChIKey

VFEJRFZMPFGQST-UHFFFAOYSA-N

Compound name

methoxy-methyl-(4-methylsulfanylphenoxy)-sulfanylidene-lambda5-phosphane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 248.00946 Da
Monoisotopic Mass: 3.6
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]+	249.01674	147.5
[M+Na]+	270.99868	155.6
[M-H]-	247.00218	150.1
[M+NH4]+	266.04328	166.2
[M+K]+	286.97262	151.9
[M+H-H2O]+	231.00672	139.1
[M+HCOO]-	293.00766	166.0
[M+CH3COO]-	307.02331	191.5
[M+Na-2H]-	268.98413	146.9
[M]+	248.00891	153.0
[M]-	248.01001	153.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe