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
6
Annotation Hits

10
References

11415
Patents

279.82416 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.831436 148.0
[M+Na]+ 302.813378 158.9
[M-H]- 278.816884 147.9
[M+NH4]+ 297.857983 164.9
[M+K]+ 318.787318 153.8
[M+H-H2O]+ 262.821420 147.3
[M+HCOO]- 324.822361 141.8
[M+CH3COO]- 338.838011 158.1
[M+Na-2H]- 300.798826 145.7
[M]+ 279.82361142 149.4
[M]- 279.82470858 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

literature stripe

Patent stripe

patents stripe