CID 27288

4-(p-chlorophenylthio)butanol

Structural Information

Molecular Formula
C10H13ClOS
SMILES
C1=CC(=CC=C1SCCCCO)Cl
InChI
InChI=1S/C10H13ClOS/c11-9-3-5-10(6-4-9)13-8-2-1-7-12/h3-6,12H,1-2,7-8H2
InChIKey
QCOAGIKQNXMJSJ-UHFFFAOYSA-N
Compound name
4-(4-chlorophenyl)sulfanylbutan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

16
Patents

216.03757 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.04485 143.0
[M+Na]+ 239.02679 151.3
[M-H]- 215.03029 145.4
[M+NH4]+ 234.07139 162.7
[M+K]+ 255.00073 145.9
[M+H-H2O]+ 199.03483 138.5
[M+HCOO]- 261.03577 156.1
[M+CH3COO]- 275.05142 182.5
[M+Na-2H]- 237.01224 145.8
[M]+ 216.03702 147.2
[M]- 216.03812 147.2
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.