CID 10891109

31836-18-7

Structural Information

Molecular Formula

C₇H₂Cl₄OS

SMILES

C1=C(C=C(C(=C1Cl)OC(=S)Cl)Cl)Cl

InChI

InChI=1S/C7H2Cl4OS/c8-3-1-4(9)6(5(10)2-3)12-7(11)13/h1-2H

InChIKey

KCUPMEKDPZGHOL-UHFFFAOYSA-N

Compound name

O-(2,4,6-trichlorophenyl) chloromethanethioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 23
Patents: 273.85803 Da
Monoisotopic Mass: 5.5
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]+	274.86531	145.1
[M+Na]+	296.84725	155.7
[M-H]-	272.85075	146.9
[M+NH4]+	291.89185	163.1
[M+K]+	312.82119	150.0
[M+H-H2O]+	256.85529	143.8
[M+HCOO]-	318.85623	144.0
[M+CH3COO]-	332.87188	194.0
[M+Na-2H]-	294.83270	144.6
[M]+	273.85748	148.9
[M]-	273.85858	148.9

Literature stripe

literature stripe

Patent stripe

patents stripe