CID 62519

Methyl phenkapton

Structural Information

Molecular Formula

C₉H₁₁Cl₂O₂PS₃

SMILES

COP(=S)(OC)SCSC1=C(C=CC(=C1)Cl)Cl

InChI

InChI=1S/C9H11Cl2O2PS3/c1-12-14(15,13-2)17-6-16-9-5-7(10)3-4-8(9)11/h3-5H,6H2,1-2H3

InChIKey

IHCHKPCNDMQWGF-UHFFFAOYSA-N

Compound name

(2,5-dichlorophenyl)sulfanylmethylsulfanyl-dimethoxy-sulfanylidene-lambda5-phosphane

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 63
Patents: 347.9036 Da
Monoisotopic Mass: 5.4
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]+	348.91088	157.4
[M+Na]+	370.89282	166.0
[M-H]-	346.89632	159.9
[M+NH4]+	365.93742	173.4
[M+K]+	386.86676	158.4
[M+H-H2O]+	330.90086	151.4
[M+HCOO]-	392.90180	161.2
[M+CH3COO]-	406.91745	205.6
[M+Na-2H]-	368.87827	155.4
[M]+	347.90305	164.2
[M]-	347.90415	164.2

Literature stripe

literature stripe

Patent stripe

patents stripe