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]+ 206.979656 134.8
[M+Na]+ 228.961598 145.2
[M-H]- 204.965104 138.9
[M+NH4]+ 224.006203 156.2
[M+K]+ 244.935538 140.1
[M+H-H2O]+ 188.969640 131.8
[M+HCOO]- 250.970581 143.7
[M+CH3COO]- 264.986231 184.0
[M+Na-2H]- 226.947046 136.7
[M]+ 205.97183142 139.4
[M]- 205.97292858 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.