CID 3012537

4-(3-pyridylmethylsulfanyl)pyridine-2-carbonitrile

Structural Information

Molecular Formula
C12H9N3S
SMILES
C1=CC(=CN=C1)CSC2=CC(=NC=C2)C#N
InChI
InChI=1S/C12H9N3S/c13-7-11-6-12(3-5-15-11)16-9-10-2-1-4-14-8-10/h1-6,8H,9H2
InChIKey
DGQGWVUANBPDBK-UHFFFAOYSA-N
Compound name
4-(pyridin-3-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]+ 228.05899 150.8
[M+Na]+ 250.04093 161.8
[M-H]- 226.04443 153.9
[M+NH4]+ 245.08553 164.9
[M+K]+ 266.01487 156.2
[M+H-H2O]+ 210.04897 135.9
[M+HCOO]- 272.04991 164.6
[M+CH3COO]- 286.06556 161.4
[M+Na-2H]- 248.02638 155.4
[M]+ 227.05116 147.2
[M]- 227.05226 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.