CID 80599

2-chlorothiophenol

Structural Information

Molecular Formula
C6H5ClS
SMILES
C1=CC=C(C(=C1)S)Cl
InChI
InChI=1S/C6H5ClS/c7-5-3-1-2-4-6(5)8/h1-4,8H
InChIKey
PWOBDMNCYMQTCE-UHFFFAOYSA-N
Compound name
2-chlorobenzenethiol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

8
References

6223
Patents

143.98004 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 144.98732 121.0
[M+Na]+ 166.96926 131.6
[M-H]- 142.97276 125.7
[M+NH4]+ 162.01386 144.4
[M+K]+ 182.94320 127.8
[M+H-H2O]+ 126.97730 117.3
[M+HCOO]- 188.97824 136.7
[M+CH3COO]- 202.99389 171.3
[M+Na-2H]- 164.95471 126.3
[M]+ 143.97949 124.2
[M]- 143.98059 124.2
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