CID 15731535

23821-37-6

Structural Information

Molecular Formula
C8H6N2O
SMILES
C1=CN=CC=C1C(=O)CC#N
InChI
InChI=1S/C8H6N2O/c9-4-1-8(11)7-2-5-10-6-3-7/h2-3,5-6H,1H2
InChIKey
PPBAZOANEQPCKG-UHFFFAOYSA-N
Compound name
3-oxo-3-pyridin-4-ylpropanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

151
Patents

146.04802 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 147.05530 132.1
[M+Na]+ 169.03724 144.3
[M+NH4]+ 164.08184 136.8
[M+K]+ 185.01118 135.2
[M-H]- 145.04074 126.2
[M+Na-2H]- 167.02269 136.7
[M]+ 146.04747 131.2
[M]- 146.04857 131.2
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