CID 128763

1,4-bis(methylthio)-2,3,5,6-tetrachlorobenzene

Structural Information

Molecular Formula

C₈H₆Cl₄S₂

SMILES

CSC1=C(C(=C(C(=C1Cl)Cl)SC)Cl)Cl

InChI

InChI=1S/C8H6Cl4S2/c1-13-7-3(9)5(11)8(14-2)6(12)4(7)10/h1-2H3

InChIKey

BOXRKZAMRDUQCO-UHFFFAOYSA-N

Compound name

1,2,4,5-tetrachloro-3,6-bis(methylsulfanyl)benzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 0
Patents: 305.86652 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]+	306.873796	151.1
[M+Na]+	328.855738	161.8
[M-H]-	304.859244	153.2
[M+NH4]+	323.900343	168.4
[M+K]+	344.829678	155.2
[M+H-H2O]+	288.863780	150.2
[M+HCOO]-	350.864721	144.8
[M+CH3COO]-	364.880371	201.9
[M+Na-2H]-	326.841186	147.7
[M]+	305.86597142	155.7
[M]-	305.86706858	155.7

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.