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 186.3
[M+Na]+ 367.10062 195.4
[M-H]- 343.10412 192.9
[M+NH4]+ 362.14522 200.0
[M+K]+ 383.07456 188.1
[M+H-H2O]+ 327.10866 172.6
[M+HCOO]- 389.10960 196.8
[M+CH3COO]- 403.12525 225.1
[M+Na-2H]- 365.08607 185.2
[M]+ 344.11085 186.4
[M]- 344.11195 186.4
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.