CID 3048038

Brn 4661204

Structural Information

Molecular Formula

C₇H₁₇O₃PS

SMILES

CCOP(=O)(OCC)SC(C)C

InChI

InChI=1S/C7H17O3PS/c1-5-9-11(8,10-6-2)12-7(3)4/h7H,5-6H2,1-4H3

InChIKey

NOWOTSQGXOBIPP-UHFFFAOYSA-N

Compound name

2-diethoxyphosphorylsulfanylpropane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 212.0636 Da
Monoisotopic Mass: 1.4
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]+	213.07088	146.9
[M+Na]+	235.05282	153.4
[M-H]-	211.05632	146.2
[M+NH4]+	230.09742	166.9
[M+K]+	251.02676	153.3
[M+H-H2O]+	195.06086	139.5
[M+HCOO]-	257.06180	168.9
[M+CH3COO]-	271.07745	187.2
[M+Na-2H]-	233.03827	146.4
[M]+	212.06305	154.6
[M]-	212.06415	154.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.