CID 43124134

1-(2,5-dichlorophenyl)ethane-1-thiol

Structural Information

Molecular Formula
C8H8Cl2S
SMILES
CC(C1=C(C=CC(=C1)Cl)Cl)S
InChI
InChI=1S/C8H8Cl2S/c1-5(11)7-4-6(9)2-3-8(7)10/h2-5,11H,1H3
InChIKey
QRKPFGITDYGDBU-UHFFFAOYSA-N
Compound name
1-(2,5-dichlorophenyl)ethanethiol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

205.97238 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 206.97966 134.8
[M+Na]+ 228.96160 145.2
[M-H]- 204.96510 138.9
[M+NH4]+ 224.00620 156.2
[M+K]+ 244.93554 140.1
[M+H-H2O]+ 188.96964 131.8
[M+HCOO]- 250.97058 143.7
[M+CH3COO]- 264.98623 184.0
[M+Na-2H]- 226.94705 136.7
[M]+ 205.97183 139.4
[M]- 205.97293 139.4
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.