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: 9
Patents: 216.03757 Da
Monoisotopic Mass: 3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[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

Literature stripe

literature stripe

Patent stripe

patents stripe