CID 302563

4-oxo-4-(pyridin-3-yl)butanenitrile

Structural Information

Molecular Formula
C9H8N2O
SMILES
C1=CC(=CN=C1)C(=O)CCC#N
InChI
InChI=1S/C9H8N2O/c10-5-1-4-9(12)8-3-2-6-11-7-8/h2-3,6-7H,1,4H2
InChIKey
RKXWIKVGGKZDJY-UHFFFAOYSA-N
Compound name
4-oxo-4-pyridin-3-ylbutanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

80
Patents

160.06366 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 161.070936 133.1
[M+Na]+ 183.052878 142.3
[M-H]- 159.056384 134.6
[M+NH4]+ 178.097483 150.2
[M+K]+ 199.026818 139.7
[M+H-H2O]+ 143.060920 119.7
[M+HCOO]- 205.061861 152.1
[M+CH3COO]- 219.077511 189.8
[M+Na-2H]- 181.038326 139.6
[M]+ 160.06311142 128.3
[M]- 160.06420858 128.3
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