CID 477663

4-(2-cyanoethylthio)pyridine-2-carbonitrile

Structural Information

Molecular Formula
C9H7N3S
SMILES
C1=CN=C(C=C1SCCC#N)C#N
InChI
InChI=1S/C9H7N3S/c10-3-1-5-13-9-2-4-12-8(6-9)7-11/h2,4,6H,1,5H2
InChIKey
QCDFDUASPLFSSL-UHFFFAOYSA-N
Compound name
4-(2-cyanoethylsulfanyl)pyridine-2-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

189.03607 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 190.04335 152.8
[M+Na]+ 212.02529 163.1
[M-H]- 188.02879 156.0
[M+NH4]+ 207.06989 165.5
[M+K]+ 227.99923 160.3
[M+H-H2O]+ 172.03333 137.3
[M+HCOO]- 234.03427 161.6
[M+CH3COO]- 248.04992 214.2
[M+Na-2H]- 210.01074 154.4
[M]+ 189.03552 146.6
[M]- 189.03662 146.6
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.