CID 477655

2-cyanomethylthiopyridine-4-carbonitrile

Structural Information

Molecular Formula
C8H5N3S
SMILES
C1=CN=C(C=C1C#N)SCC#N
InChI
InChI=1S/C8H5N3S/c9-2-4-12-8-5-7(6-10)1-3-11-8/h1,3,5H,4H2
InChIKey
XEXYEOSXRKMYHW-UHFFFAOYSA-N
Compound name
2-(cyanomethylsulfanyl)pyridine-4-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

15
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

literature stripe

Patent stripe

patents stripe