CID 477662

4-cyanomethylthiopyridine-2-carbonitrile

Structural Information

Molecular Formula
C8H5N3S
SMILES
C1=CN=C(C=C1SCC#N)C#N
InChI
InChI=1S/C8H5N3S/c9-2-4-12-8-1-3-11-7(5-8)6-10/h1,3,5H,4H2
InChIKey
KGOZPFVSHPGWHU-UHFFFAOYSA-N
Compound name
4-(cyanomethylsulfanyl)pyridine-2-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

175.02042 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 176.02770 150.3
[M+Na]+ 198.00964 160.8
[M-H]- 174.01314 153.6
[M+NH4]+ 193.05424 163.3
[M+K]+ 213.98358 158.2
[M+H-H2O]+ 158.01768 134.9
[M+HCOO]- 220.01862 159.2
[M+CH3COO]- 234.03427 212.3
[M+Na-2H]- 195.99509 152.1
[M]+ 175.01987 143.8
[M]- 175.02097 143.8
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.