CID 200995

Phosphorothioic acid, o,o-dimethyl ester, o-ester with n-butyl-p-hydroxybenzenesulfonamide

Structural Information

Molecular Formula

C₁₂H₂₀NO₅PS₂

SMILES

CCCCNS(=O)(=O)C1=CC=C(C=C1)OP(=S)(OC)OC

InChI

InChI=1S/C12H20NO5PS2/c1-4-5-10-13-21(14,15)12-8-6-11(7-9-12)18-19(20,16-2)17-3/h6-9,13H,4-5,10H2,1-3H3

InChIKey

HTQIEXVOHZYCJE-UHFFFAOYSA-N

Compound name

N-butyl-4-dimethoxyphosphinothioyloxybenzenesulfonamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 353.05206 Da
Monoisotopic Mass: 3.3
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]+	354.059336	174.7
[M+Na]+	376.041278	180.0
[M-H]-	352.044784	176.1
[M+NH4]+	371.085883	188.0
[M+K]+	392.015218	176.3
[M+H-H2O]+	336.049320	164.8
[M+HCOO]-	398.050261	192.4
[M+CH3COO]-	412.065911	210.0
[M+Na-2H]-	374.026726	175.9
[M]+	353.05151142	182.2
[M]-	353.05260858	182.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.