CID 3046808

2-((4-chlorophenyl)thio)-alpha-(3-(dimethylamino)propyl)benzeneacetonitrile hydrochloride

Structural Information

Molecular Formula
C19H21ClN2S
SMILES
CN(C)CCCC(C#N)C1=CC=CC=C1SC2=CC=C(C=C2)Cl
InChI
InChI=1S/C19H21ClN2S/c1-22(2)13-5-6-15(14-21)18-7-3-4-8-19(18)23-17-11-9-16(20)10-12-17/h3-4,7-12,15H,5-6,13H2,1-2H3
InChIKey
XPGZGKIYXGNBEM-UHFFFAOYSA-N
Compound name
2-[2-(4-chlorophenyl)sulfanylphenyl]-5-(dimethylamino)pentanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

344.1114 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.11868 176.1
[M+Na]+ 367.10062 189.4
[M+NH4]+ 362.14522 182.0
[M+K]+ 383.07456 175.8
[M-H]- 343.10412 174.6
[M+Na-2H]- 365.08607 182.0
[M]+ 344.11085 177.7
[M]- 344.11195 177.7
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.