CID 3012538

4-(4-pyridylmethylsulfanyl)pyridine-2-carbonitrile

Structural Information

Molecular Formula
C12H9N3S
SMILES
C1=CN=CC=C1CSC2=CC(=NC=C2)C#N
InChI
InChI=1S/C12H9N3S/c13-8-11-7-12(3-6-15-11)16-9-10-1-4-14-5-2-10/h1-7H,9H2
InChIKey
GWWZHAYVSOOJEN-UHFFFAOYSA-N
Compound name
4-(pyridin-4-ylmethylsulfanyl)pyridine-2-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

227.05171 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.058986 150.8
[M+Na]+ 250.040928 161.8
[M-H]- 226.044434 153.9
[M+NH4]+ 245.085533 164.9
[M+K]+ 266.014868 156.2
[M+H-H2O]+ 210.048970 135.9
[M+HCOO]- 272.049911 164.6
[M+CH3COO]- 286.065561 161.4
[M+Na-2H]- 248.026376 155.4
[M]+ 227.05116142 147.2
[M]- 227.05225858 147.2
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.