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 135.7
[M+Na]+ 210.99549 149.5
[M+NH4]+ 206.04009 145.8
[M+K]+ 226.96943 139.8
[M-H]- 186.99899 138.5
[M+Na-2H]- 208.98094 142.7
[M]+ 188.00572 139.3
[M]- 188.00682 139.3
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

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