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]+ 325.173296 187.5
[M+Na]+ 347.155238 194.4
[M-H]- 323.158744 193.4
[M+NH4]+ 342.199843 200.6
[M+K]+ 363.129178 188.4
[M+H-H2O]+ 307.163280 172.6
[M+HCOO]- 369.164221 201.2
[M+CH3COO]- 383.179871 222.3
[M+Na-2H]- 345.140686 188.8
[M]+ 324.16547142 185.2
[M]- 324.16656858 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.