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
4
Annotation Hits

10
References

9640
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 165.1
[M+Na]+ 302.81338 180.2
[M+NH4]+ 297.85798 174.0
[M+K]+ 318.78732 169.2
[M-H]- 278.81688 166.6
[M+Na-2H]- 300.79883 169.8
[M]+ 279.82361 169.5
[M]- 279.82471 169.5
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

patents stripe