CID 90671

2,6-dichlorobenzenethiol

Structural Information

Molecular Formula
C6H4Cl2S
SMILES
C1=CC(=C(C(=C1)Cl)S)Cl
InChI
InChI=1S/C6H4Cl2S/c7-4-2-1-3-5(8)6(4)9/h1-3,9H
InChIKey
JBISHCXLCGVPGW-UHFFFAOYSA-N
Compound name
2,6-dichlorobenzenethiol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1292
Patents

177.94107 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 178.948346 126.3
[M+Na]+ 200.930288 137.9
[M-H]- 176.933794 130.6
[M+NH4]+ 195.974893 148.9
[M+K]+ 216.904228 132.8
[M+H-H2O]+ 160.938330 123.6
[M+HCOO]- 222.939271 136.9
[M+CH3COO]- 236.954921 177.3
[M+Na-2H]- 198.915736 130.2
[M]+ 177.94052142 130.7
[M]- 177.94161858 130.7
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

patents stripe