CID 314898

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

Structural Information

Molecular Formula
C9H8N2O
SMILES
C1=CN=CC=C1C(=O)CCC#N
InChI
InChI=1S/C9H8N2O/c10-5-1-2-9(12)8-3-6-11-7-4-8/h3-4,6-7H,1-2H2
InChIKey
UTISRGMYIPHHBR-UHFFFAOYSA-N
Compound name
4-oxo-4-pyridin-4-ylbutanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

160.06366 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 161.07094 133.1
[M+Na]+ 183.05288 142.3
[M-H]- 159.05638 134.6
[M+NH4]+ 178.09748 150.2
[M+K]+ 199.02682 139.7
[M+H-H2O]+ 143.06092 119.7
[M+HCOO]- 205.06186 152.1
[M+CH3COO]- 219.07751 189.8
[M+Na-2H]- 181.03833 139.6
[M]+ 160.06311 128.3
[M]- 160.06421 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

No literature data available for this compound.

Patent stripe

patents stripe