CID 3038769

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

Structural Information

Molecular Formula
C20H24N2S
SMILES
CN(C)CCC(CCSC1=CC=CC=C1)(C#N)C2=CC=CC=C2
InChI
InChI=1S/C20H24N2S/c1-22(2)15-13-20(17-21,18-9-5-3-6-10-18)14-16-23-19-11-7-4-8-12-19/h3-12H,13-16H2,1-2H3
InChIKey
ZDSVHLSIQAOCAW-UHFFFAOYSA-N
Compound name
2-[2-(dimethylamino)ethyl]-2-phenyl-4-phenylsulfanylbutanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

324.16602 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.17330 187.5
[M+Na]+ 347.15524 194.4
[M-H]- 323.15874 193.4
[M+NH4]+ 342.19984 200.6
[M+K]+ 363.12918 188.4
[M+H-H2O]+ 307.16328 172.6
[M+HCOO]- 369.16422 201.2
[M+CH3COO]- 383.17987 222.3
[M+Na-2H]- 345.14069 188.8
[M]+ 324.16547 185.2
[M]- 324.16657 185.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.