CID 14513912

3-oxo-2-(pyridin-4-yl)butanenitrile

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
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 134.2
[M+Na]+ 183.05288 143.2
[M-H]- 159.05638 135.8
[M+NH4]+ 178.09748 151.3
[M+K]+ 199.02682 141.0
[M+H-H2O]+ 143.06092 120.9
[M+HCOO]- 205.06186 152.3
[M+CH3COO]- 219.07751 190.6
[M+Na-2H]- 181.03833 139.5
[M]+ 160.06311 128.9
[M]- 160.06421 128.9
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.