CID 501252

2-[(4-chlorophenyl)methylsulfanyl]-4-(dimethylamino)pyridine-3-carbonitrile

Structural Information

Molecular Formula
C15H14ClN3S
SMILES
CN(C)C1=C(C(=NC=C1)SCC2=CC=C(C=C2)Cl)C#N
InChI
InChI=1S/C15H14ClN3S/c1-19(2)14-7-8-18-15(13(14)9-17)20-10-11-3-5-12(16)6-4-11/h3-8H,10H2,1-2H3
InChIKey
WMLYDLONMMRVOW-UHFFFAOYSA-N
Compound name
2-[(4-chlorophenyl)methylsulfanyl]-4-(dimethylamino)pyridine-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

303.0597 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.06698 171.4
[M+Na]+ 326.04892 182.7
[M-H]- 302.05242 177.3
[M+NH4]+ 321.09352 185.6
[M+K]+ 342.02286 176.3
[M+H-H2O]+ 286.05696 157.4
[M+HCOO]- 348.05790 182.6
[M+CH3COO]- 362.07355 217.2
[M+Na-2H]- 324.03437 172.6
[M]+ 303.05915 171.3
[M]- 303.06025 171.3
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.