CID 198536

71501-40-1

Structural Information

Molecular Formula

C₉H₁₁ClOS

SMILES

C1=CC(=CC=C1CSCCO)Cl

InChI

InChI=1S/C9H11ClOS/c10-9-3-1-8(2-4-9)7-12-6-5-11/h1-4,11H,5-7H2

InChIKey

DKNBCVYGWWWYEP-UHFFFAOYSA-N

Compound name

2-[(4-chlorophenyl)methylsulfanyl]ethanol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 15
Patents: 202.02191 Da
Monoisotopic Mass: 2.3
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]+	203.02919	138.5
[M+Na]+	225.01113	147.2
[M-H]-	201.01463	141.1
[M+NH4]+	220.05573	158.7
[M+K]+	240.98507	142.1
[M+H-H2O]+	185.01917	134.2
[M+HCOO]-	247.02011	152.0
[M+CH3COO]-	261.03576	179.5
[M+Na-2H]-	222.99658	141.8
[M]+	202.02136	142.3
[M]-	202.02246	142.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe