CID 85894670

O-2,6-dichloro-p-tolyl o-hydrogen o-methyl phosphorothioate

Structural Information

Molecular Formula

C₈H₉Cl₂O₃PS

SMILES

CC1=CC(=C(C(=C1)Cl)OP(=S)(O)OC)Cl

InChI

InChI=1S/C8H9Cl2O3PS/c1-5-3-6(9)8(7(10)4-5)13-14(11,15)12-2/h3-4H,1-2H3,(H,11,15)

InChIKey

QKWHUGKNSDMJIQ-UHFFFAOYSA-N

Compound name

(2,6-dichloro-4-methylphenoxy)-hydroxy-methoxy-sulfanylidene-lambda5-phosphane

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 0
Patents: 285.93872 Da
Monoisotopic Mass: 4.1
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]+	286.945996	149.1
[M+Na]+	308.927938	160.0
[M-H]-	284.931444	151.5
[M+NH4]+	303.972543	167.5
[M+K]+	324.901878	154.8
[M+H-H2O]+	268.935980	144.1
[M+HCOO]-	330.936921	162.6
[M+CH3COO]-	344.952571	193.9
[M+Na-2H]-	306.913386	149.2
[M]+	285.93817142	157.1
[M]-	285.93926858	157.1

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.