CID 483638

4-[(3,4-dichlorophenyl)methylthio]pyridine-2-carbonitrile

Structural Information

Molecular Formula
C13H8Cl2N2S
SMILES
C1=CC(=C(C=C1CSC2=CC(=NC=C2)C#N)Cl)Cl
InChI
InChI=1S/C13H8Cl2N2S/c14-12-2-1-9(5-13(12)15)8-18-11-3-4-17-10(6-11)7-16/h1-6H,8H2
InChIKey
QVBAQGVFLQEXJG-UHFFFAOYSA-N
Compound name
4-[(3,4-dichlorophenyl)methylsulfanyl]pyridine-2-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

293.97852 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.98580 163.7
[M+Na]+ 316.96774 177.1
[M-H]- 292.97124 168.3
[M+NH4]+ 312.01234 178.5
[M+K]+ 332.94168 168.7
[M+H-H2O]+ 276.97578 151.5
[M+HCOO]- 338.97672 169.9
[M+CH3COO]- 352.99237 174.2
[M+Na-2H]- 314.95319 165.4
[M]+ 293.97797 163.6
[M]- 293.97907 163.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.