CID 83487

13457-98-2

Structural Information

Molecular Formula
C8H9ClOS
SMILES
C1=CC(=CC=C1SCCO)Cl
InChI
InChI=1S/C8H9ClOS/c9-7-1-3-8(4-2-7)11-6-5-10/h1-4,10H,5-6H2
InChIKey
HHIWVLZQIJUIPJ-UHFFFAOYSA-N
Compound name
2-(4-chlorophenyl)sulfanylethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

59
Patents

188.00627 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 189.01355 134.0
[M+Na]+ 210.99549 143.2
[M-H]- 186.99899 136.8
[M+NH4]+ 206.04009 154.8
[M+K]+ 226.96943 138.3
[M+H-H2O]+ 171.00353 130.0
[M+HCOO]- 233.00447 147.8
[M+CH3COO]- 247.02012 176.5
[M+Na-2H]- 208.98094 137.9
[M]+ 188.00572 137.5
[M]- 188.00682 137.5
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