CID 120945

O,o-diethyl s-pentyl phosphorothioate

Structural Information

Molecular Formula

C₉H₂₁O₃PS

SMILES

CCCCCSP(=O)(OCC)OCC

InChI

InChI=1S/C9H21O3PS/c1-4-7-8-9-14-13(10,11-5-2)12-6-3/h4-9H2,1-3H3

InChIKey

SJPVBQHKOVHWDR-UHFFFAOYSA-N

Compound name

1-diethoxyphosphorylsulfanylpentane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 240.09491 Da
Monoisotopic Mass: 2.7
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]+	241.10219	156.2
[M+Na]+	263.08413	162.1
[M-H]-	239.08763	155.0
[M+NH4]+	258.12873	175.1
[M+K]+	279.05807	161.0
[M+H-H2O]+	223.09217	148.3
[M+HCOO]-	285.09311	178.5
[M+CH3COO]-	299.10876	192.5
[M+Na-2H]-	261.06958	155.7
[M]+	240.09436	165.2
[M]-	240.09546	165.2

Literature stripe

literature stripe

Patent stripe

patents stripe