CID 3046806

2-((4-chlorophenyl)thio)-alpha-(2-(dimethylamino)ethyl)benzeneacetonitrile hydrochloride

Structural Information

Molecular Formula
C18H19ClN2S
SMILES
CN(C)CCC(C#N)C1=CC=CC=C1SC2=CC=C(C=C2)Cl
InChI
InChI=1S/C18H19ClN2S/c1-21(2)12-11-14(13-20)17-5-3-4-6-18(17)22-16-9-7-15(19)8-10-16/h3-10,14H,11-12H2,1-2H3
InChIKey
COHMSQBLJMBJBN-UHFFFAOYSA-N
Compound name
2-[2-(4-chlorophenyl)sulfanylphenyl]-4-(dimethylamino)butanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

330.09573 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.10301 182.5
[M+Na]+ 353.08495 192.0
[M-H]- 329.08845 189.3
[M+NH4]+ 348.12955 196.7
[M+K]+ 369.05889 185.0
[M+H-H2O]+ 313.09299 169.0
[M+HCOO]- 375.09393 193.3
[M+CH3COO]- 389.10958 222.5
[M+Na-2H]- 351.07040 181.9
[M]+ 330.09518 182.3
[M]- 330.09628 182.3
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.