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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.20461 194.9
[M+Na]+ 375.18655 201.1
[M-H]- 351.19005 200.4
[M+NH4]+ 370.23115 207.0
[M+K]+ 391.16049 194.7
[M+H-H2O]+ 335.19459 179.6
[M+HCOO]- 397.19553 208.0
[M+CH3COO]- 411.21118 227.6
[M+Na-2H]- 373.17200 195.4
[M]+ 352.19678 193.2
[M]- 352.19788 193.2
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.