CID 205452

Methylphosphonochloridothioic acid o-butyl ester

Structural Information

Molecular Formula

C₅H₁₂ClOPS

SMILES

CCCCOP(=S)(C)Cl

InChI

InChI=1S/C5H12ClOPS/c1-3-4-5-7-8(2,6)9/h3-5H2,1-2H3

InChIKey

RGAHUIUUJNOBEF-UHFFFAOYSA-N

Compound name

butoxy-chloro-methyl-sulfanylidene-lambda5-phosphane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 186.0035 Da
Monoisotopic Mass: 3.2
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]+	187.01078	135.4
[M+Na]+	208.99272	144.1
[M-H]-	184.99622	135.4
[M+NH4]+	204.03732	157.6
[M+K]+	224.96666	141.1
[M+H-H2O]+	169.00076	129.9
[M+HCOO]-	231.00170	154.1
[M+CH3COO]-	245.01735	180.4
[M+Na-2H]-	206.97817	136.4
[M]+	186.00295	141.8
[M]-	186.00405	141.8

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.