CID 483624

4-benzylsulfanylpyridine-2-carbonitrile

Structural Information

Molecular Formula
C13H10N2S
SMILES
C1=CC=C(C=C1)CSC2=CC(=NC=C2)C#N
InChI
InChI=1S/C13H10N2S/c14-9-12-8-13(6-7-15-12)16-10-11-4-2-1-3-5-11/h1-8H,10H2
InChIKey
HPDGAWZTQQXNLR-UHFFFAOYSA-N
Compound name
4-benzylsulfanylpyridine-2-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

226.05647 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.06375 153.0
[M+Na]+ 249.04569 164.0
[M-H]- 225.04919 157.7
[M+NH4]+ 244.09029 168.6
[M+K]+ 265.01963 158.0
[M+H-H2O]+ 209.05373 139.0
[M+HCOO]- 271.05467 167.9
[M+CH3COO]- 285.07032 164.1
[M+Na-2H]- 247.03114 157.1
[M]+ 226.05592 149.5
[M]- 226.05702 149.5
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.