CID 171829

4-methylthio-tetrachlorothiophenol

Structural Information

Molecular Formula

C₇H₄Cl₄S₂

SMILES

CSC1=C(C(=C(C(=C1Cl)Cl)S)Cl)Cl

InChI

InChI=1S/C7H4Cl4S2/c1-13-7-4(10)2(8)6(12)3(9)5(7)11/h12H,1H3

InChIKey

CLNQOCYAAXXJSR-UHFFFAOYSA-N

Compound name

2,3,5,6-tetrachloro-4-methylsulfanylbenzenethiol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 291.85086 Da
Monoisotopic Mass: 5.1
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]+	292.85814	147.0
[M+Na]+	314.84008	158.2
[M-H]-	290.84358	149.3
[M+NH4]+	309.88468	164.9
[M+K]+	330.81402	151.8
[M+H-H2O]+	274.84812	146.3
[M+HCOO]-	336.84906	141.0
[M+CH3COO]-	350.86471	199.2
[M+Na-2H]-	312.82553	144.1
[M]+	291.85031	151.3
[M]-	291.85141	151.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.