CID 55273724

2-(4-ethoxyphenyl)ethane-1-thiol

Structural Information

Molecular Formula

C₁₀H₁₄OS

SMILES

CCOC1=CC=C(C=C1)CCS

InChI

InChI=1S/C10H14OS/c1-2-11-10-5-3-9(4-6-10)7-8-12/h3-6,12H,2,7-8H2,1H3

InChIKey

PILBAYHYIHAEOI-UHFFFAOYSA-N

Compound name

2-(4-ethoxyphenyl)ethanethiol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 11
Patents: 182.07654 Da
Monoisotopic Mass: 2.8
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	137.3
[M+Na]+	205.065758	145.4
[M-H]-	181.069264	141.2
[M+NH4]+	200.110363	158.2
[M+K]+	221.039698	142.9
[M+H-H2O]+	165.073800	131.6
[M+HCOO]-	227.074741	156.5
[M+CH3COO]-	241.090391	181.4
[M+Na-2H]-	203.051206	140.9
[M]+	182.07599142	141.5
[M]-	182.07708858	141.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe