CID 19605

Ethanol, 2-(phenethylthio)-

Structural Information

Molecular Formula

C₁₀H₁₄OS

SMILES

C1=CC=C(C=C1)CCSCCO

InChI

InChI=1S/C10H14OS/c11-7-9-12-8-6-10-4-2-1-3-5-10/h1-5,11H,6-9H2

InChIKey

KGZHEXGRHGYQNI-UHFFFAOYSA-N

Compound name

2-(2-phenylethylsulfanyl)ethanol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 41
Patents: 182.07654 Da
Monoisotopic Mass: 2.1
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]+	183.083816	138.2
[M+Na]+	205.065758	145.0
[M-H]-	181.069264	140.3
[M+NH4]+	200.110363	158.1
[M+K]+	221.039698	141.4
[M+H-H2O]+	165.073800	132.5
[M+HCOO]-	227.074741	155.9
[M+CH3COO]-	241.090391	177.6
[M+Na-2H]-	203.051206	142.0
[M]+	182.07599142	140.2
[M]-	182.07708858	140.2

Literature stripe

literature stripe

Patent stripe

patents stripe