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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.87380 151.1
[M+Na]+ 328.85574 161.8
[M-H]- 304.85924 153.2
[M+NH4]+ 323.90034 168.4
[M+K]+ 344.82968 155.2
[M+H-H2O]+ 288.86378 150.2
[M+HCOO]- 350.86472 144.8
[M+CH3COO]- 364.88037 201.9
[M+Na-2H]- 326.84119 147.7
[M]+ 305.86597 155.7
[M]- 305.86707 155.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.