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	168.9
[M+Na]+	370.89282	179.9
[M+NH4]+	365.93742	177.3
[M+K]+	386.86676	168.1
[M-H]-	346.89632	170.2
[M+Na-2H]-	368.87827	171.9
[M]+	347.90305	172.7
[M]-	347.90415	172.7

Literature stripe

literature stripe

Patent stripe

patents stripe