CID 13709

Methidathion

Structural Information

Molecular Formula

C₆H₁₁N₂O₄PS₃

SMILES

COC1=NN(C(=O)S1)CSP(=S)(OC)OC

InChI

InChI=1S/C6H11N2O4PS3/c1-10-5-7-8(6(9)16-5)4-15-13(14,11-2)12-3/h4H2,1-3H3

InChIKey

MEBQXILRKZHVCX-UHFFFAOYSA-N

Compound name

3-(dimethoxyphosphinothioylsulfanylmethyl)-5-methoxy-1,3,4-thiadiazol-2-one

Related CIDs

2D Structure

compound 2d structure

8
Annotation Hits: 176
References: 32144
Patents: 301.96185 Da
Monoisotopic Mass: 2.4
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]+	302.969126	153.8
[M+Na]+	324.951068	163.2
[M-H]-	300.954574	153.7
[M+NH4]+	319.995673	169.2
[M+K]+	340.925008	159.1
[M+H-H2O]+	284.959110	145.3
[M+HCOO]-	346.960051	166.5
[M+CH3COO]-	360.975701	197.6
[M+Na-2H]-	322.936516	151.4
[M]+	301.96130142	160.8
[M]-	301.96239858	160.8

Literature stripe

literature stripe

Patent stripe

patents stripe