CID 76025

Shell sd 7,438

Structural Information

Molecular Formula

C₁₁H₁₈O₄P₂S₄

SMILES

COP(=S)(OC)SCC1=CC=C(C=C1)SP(=S)(OC)OC

InChI

InChI=1S/C11H18O4P2S4/c1-12-16(18,13-2)20-9-10-5-7-11(8-6-10)21-17(19,14-3)15-4/h5-8H,9H2,1-4H3

InChIKey

LHYALRHWTJKPFK-UHFFFAOYSA-N

Compound name

[4-(dimethoxyphosphinothioylsulfanylmethyl)phenyl]sulfanyl-dimethoxy-sulfanylidene-lambda5-phosphane

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 1
Patents: 403.95633 Da
Monoisotopic Mass: 4.4
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]+	404.963606	176.3
[M+Na]+	426.945548	180.6
[M-H]-	402.949054	174.7
[M+NH4]+	421.990153	187.3
[M+K]+	442.919488	173.0
[M+H-H2O]+	386.953590	163.2
[M+HCOO]-	448.954531	188.0
[M+CH3COO]-	462.970181	217.7
[M+Na-2H]-	424.930996	174.8
[M]+	403.95578142	179.0
[M]-	403.95687858	179.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe