CID 165070

Demethylfenthion

Structural Information

Molecular Formula

C₉H₁₃O₃PS₂

SMILES

COP(=S)(OC)OC1=CC=C(C=C1)SC

InChI

InChI=1S/C9H13O3PS2/c1-10-13(14,11-2)12-8-4-6-9(15-3)7-5-8/h4-7H,1-3H3

InChIKey

WLMKOQQZIYFJQU-UHFFFAOYSA-N

Compound name

dimethoxy-(4-methylsulfanylphenoxy)-sulfanylidene-lambda5-phosphane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 264.00436 Da
Monoisotopic Mass: 3.6
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]+	265.01164	151.0
[M+Na]+	286.99358	158.8
[M-H]-	262.99708	153.5
[M+NH4]+	282.03818	168.9
[M+K]+	302.96752	155.6
[M+H-H2O]+	247.00162	142.3
[M+HCOO]-	309.00256	169.7
[M+CH3COO]-	323.01821	193.5
[M+Na-2H]-	284.97903	150.7
[M]+	264.00381	157.8
[M]-	264.00491	157.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe