CID 8620

Pentachlorothiophenol

Structural Information

Molecular Formula
C6HCl5S
SMILES
C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)S
InChI
InChI=1S/C6HCl5S/c7-1-2(8)4(10)6(12)5(11)3(1)9/h12H
InChIKey
LLMLGZUZTFMXSA-UHFFFAOYSA-N
Compound name
2,3,4,5,6-pentachlorobenzenethiol
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

10
References

11331
Patents

279.82416 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.83144 148.0
[M+Na]+ 302.81338 158.9
[M-H]- 278.81688 147.9
[M+NH4]+ 297.85798 164.9
[M+K]+ 318.78732 153.8
[M+H-H2O]+ 262.82142 147.3
[M+HCOO]- 324.82236 141.8
[M+CH3COO]- 338.83801 158.1
[M+Na-2H]- 300.79883 145.7
[M]+ 279.82361 149.4
[M]- 279.82471 149.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.