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

3
Patents

160.06366 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 161.070936 134.2
[M+Na]+ 183.052878 143.2
[M-H]- 159.056384 135.8
[M+NH4]+ 178.097483 151.3
[M+K]+ 199.026818 141.0
[M+H-H2O]+ 143.060920 120.9
[M+HCOO]- 205.061861 152.3
[M+CH3COO]- 219.077511 190.6
[M+Na-2H]- 181.038326 139.5
[M]+ 160.06311142 128.9
[M]- 160.06420858 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

patents stripe