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

23
Patents

160.06366 Da
Monoisotopic Mass

0.2
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

No literature data available for this compound.

Patent stripe

patents stripe