CID 15649

Akton

Structural Information

Molecular Formula

C₁₂H₁₄Cl₃O₃PS

SMILES

CCOP(=S)(OCC)OC(=CCl)C1=C(C=CC(=C1)Cl)Cl

InChI

InChI=1S/C12H14Cl3O3PS/c1-3-16-19(20,17-4-2)18-12(8-13)10-7-9(14)5-6-11(10)15/h5-8H,3-4H2,1-2H3

InChIKey

QCKIOHMRUZJYQZ-UHFFFAOYSA-N

Compound name

[2-chloro-1-(2,5-dichlorophenyl)ethenoxy]-diethoxy-sulfanylidene-lambda5-phosphane

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 1
References: 73
Patents: 373.9467 Da
Monoisotopic Mass: 4.8
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]+	374.95398	169.8
[M+Na]+	396.93592	178.7
[M-H]-	372.93942	172.1
[M+NH4]+	391.98052	185.3
[M+K]+	412.90986	172.6
[M+H-H2O]+	356.94396	164.6
[M+HCOO]-	418.94490	177.6
[M+CH3COO]-	432.96055	210.8
[M+Na-2H]-	394.92137	167.5
[M]+	373.94615	179.4
[M]-	373.94725	179.4

Literature stripe

literature stripe

Patent stripe

patents stripe