CID 13721

Methyl trithion

Structural Information

Molecular Formula

C₉H₁₂ClO₂PS₃

SMILES

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

InChI

InChI=1S/C9H12ClO2PS3/c1-11-13(14,12-2)16-7-15-9-5-3-8(10)4-6-9/h3-6H,7H2,1-2H3

InChIKey

OUCCVXVYGFBXSV-UHFFFAOYSA-N

Compound name

(4-chlorophenyl)sulfanylmethylsulfanyl-dimethoxy-sulfanylidene-lambda5-phosphane

Related CIDs

2D Structure

compound 2d structure

9
Annotation Hits: 0
References: 425
Patents: 313.94257 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]+	314.94985	155.0
[M+Na]+	336.93179	162.9
[M-H]-	312.93529	157.1
[M+NH4]+	331.97639	171.5
[M+K]+	352.90573	155.9
[M+H-H2O]+	296.93983	147.4
[M+HCOO]-	358.94077	163.4
[M+CH3COO]-	372.95642	200.4
[M+Na-2H]-	334.91724	153.6
[M]+	313.94202	160.7
[M]-	313.94312	160.7

Literature stripe

literature stripe

Patent stripe

patents stripe