CID 3038773

Alpha-(2-phenylthioethyl)-alpha-(3-dimethylaminopropyl)phenylacetonitrile hydrochloride

Structural Information

Molecular Formula
C21H26N2S
SMILES
CN(C)CCCC(CCSC1=CC=CC=C1)(C#N)C2=CC=CC=C2
InChI
InChI=1S/C21H26N2S/c1-23(2)16-9-14-21(18-22,19-10-5-3-6-11-19)15-17-24-20-12-7-4-8-13-20/h3-8,10-13H,9,14-17H2,1-2H3
InChIKey
WEUPWSQXUNTLEX-UHFFFAOYSA-N
Compound name
5-(dimethylamino)-2-phenyl-2-(2-phenylsulfanylethyl)pentanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

338.18167 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.18895 191.2
[M+Na]+ 361.17089 197.7
[M-H]- 337.17439 196.9
[M+NH4]+ 356.21549 203.8
[M+K]+ 377.14483 191.6
[M+H-H2O]+ 321.17893 176.1
[M+HCOO]- 383.17987 204.6
[M+CH3COO]- 397.19552 224.9
[M+Na-2H]- 359.15634 192.1
[M]+ 338.18112 189.2
[M]- 338.18222 189.2
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.