CID 201359

Propoxon

Structural Information

Molecular Formula

C₉H₁₉O₅PS

SMILES

CCOC(=O)CCSP(=O)(OCC)OCC

InChI

InChI=1S/C9H19O5PS/c1-4-12-9(10)7-8-16-15(11,13-5-2)14-6-3/h4-8H2,1-3H3

InChIKey

ZYFXUYOHJOBIEC-UHFFFAOYSA-N

Compound name

ethyl 3-diethoxyphosphorylsulfanylpropanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 270.0691 Da
Monoisotopic Mass: 0.8
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]+	271.07638	160.2
[M+Na]+	293.05832	165.8
[M-H]-	269.06182	159.0
[M+NH4]+	288.10292	177.6
[M+K]+	309.03226	165.6
[M+H-H2O]+	253.06636	152.1
[M+HCOO]-	315.06730	182.2
[M+CH3COO]-	329.08295	195.6
[M+Na-2H]-	291.04377	159.3
[M]+	270.06855	170.7
[M]-	270.06965	170.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe