CID 96656

Ethanethiol, 2-phenethylamino-

Structural Information

Molecular Formula

C₁₀H₁₅NS

SMILES

C1=CC=C(C=C1)CCNCCS

InChI

InChI=1S/C10H15NS/c12-9-8-11-7-6-10-4-2-1-3-5-10/h1-5,11-12H,6-9H2

InChIKey

SWQCRWGJYVDLAO-UHFFFAOYSA-N

Compound name

2-(2-phenylethylamino)ethanethiol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 18
Patents: 181.09251 Da
Monoisotopic Mass: 2.0
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]+	182.099786	137.9
[M+Na]+	204.081728	144.4
[M-H]-	180.085234	141.3
[M+NH4]+	199.126333	158.3
[M+K]+	220.055668	141.1
[M+H-H2O]+	164.089770	131.7
[M+HCOO]-	226.090711	157.8
[M+CH3COO]-	240.106361	183.1
[M+Na-2H]-	202.067176	142.6
[M]+	181.09196142	139.6
[M]-	181.09305858	139.6

Literature stripe

literature stripe

Patent stripe

patents stripe