CID 13583779

O-methyl s-tert-butylthiomethyl methylphosphonothiolate

Structural Information

Molecular Formula

C₇H₁₇O₂PS₂

SMILES

CC(C)(C)SCSP(=O)(C)OC

InChI

InChI=1S/C7H17O2PS2/c1-7(2,3)11-6-12-10(5,8)9-4/h6H2,1-5H3

InChIKey

RUFVKAOTIVSGER-UHFFFAOYSA-N

Compound name

2-[[methoxy(methyl)phosphoryl]sulfanylmethylsulfanyl]-2-methylpropane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 228.04076 Da
Monoisotopic Mass: 1.6
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]+	229.048036	148.4
[M+Na]+	251.029978	155.2
[M-H]-	227.033484	147.6
[M+NH4]+	246.074583	167.9
[M+K]+	267.003918	153.0
[M+H-H2O]+	211.038020	140.9
[M+HCOO]-	273.038961	164.2
[M+CH3COO]-	287.054611	189.0
[M+Na-2H]-	249.015426	147.7
[M]+	228.04021142	154.7
[M]-	228.04130858	154.7

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.