CID 3038771

Alpha-(2-phenylthioethyl)-alpha-(2-diethylaminoethyl)phenylacetonitrile hydrochloride

Structural Information

Molecular Formula

C₂₂H₂₈N₂S

SMILES

CCN(CC)CCC(CCSC1=CC=CC=C1)(C#N)C2=CC=CC=C2

InChI

InChI=1S/C22H28N2S/c1-3-24(4-2)17-15-22(19-23,20-11-7-5-8-12-20)16-18-25-21-13-9-6-10-14-21/h5-14H,3-4,15-18H2,1-2H3

InChIKey

HXMHKSYTLVQOPE-UHFFFAOYSA-N

Compound name

2-[2-(diethylamino)ethyl]-2-phenyl-4-phenylsulfanylbutanenitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 352.19733 Da
Monoisotopic Mass: 5.1
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]+	353.204606	194.9
[M+Na]+	375.186548	201.1
[M-H]-	351.190054	200.4
[M+NH4]+	370.231153	207.0
[M+K]+	391.160488	194.7
[M+H-H2O]+	335.194590	179.6
[M+HCOO]-	397.195531	208.0
[M+CH3COO]-	411.211181	227.6
[M+Na-2H]-	373.171996	195.4
[M]+	352.19678142	193.2
[M]-	352.19787858	193.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.