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

180
Patents

146.04802 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 147.055296 129.1
[M+Na]+ 169.037238 138.7
[M-H]- 145.040744 130.8
[M+NH4]+ 164.081843 146.7
[M+K]+ 185.011178 136.3
[M+H-H2O]+ 129.045280 115.9
[M+HCOO]- 191.046221 148.4
[M+CH3COO]- 205.061871 187.1
[M+Na-2H]- 167.022686 136.1
[M]+ 146.04747142 124.0
[M]- 146.04856858 124.0
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