CID 331541

3-oxo-2-(pyridin-2-yl)butanenitrile

Structural Information

Molecular Formula
C9H8N2O
SMILES
CC(=O)C(C#N)C1=CC=CC=N1
InChI
InChI=1S/C9H8N2O/c1-7(12)8(6-10)9-4-2-3-5-11-9/h2-5,8H,1H3
InChIKey
ZKSFBSZAPWNWFK-UHFFFAOYSA-N
Compound name
3-oxo-2-pyridin-2-ylbutanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

160.06366 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 161.07094 135.9
[M+Na]+ 183.05288 147.6
[M+NH4]+ 178.09748 140.3
[M+K]+ 199.02682 139.0
[M-H]- 159.05638 129.7
[M+Na-2H]- 181.03833 139.9
[M]+ 160.06311 134.9
[M]- 160.06421 134.9
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