CID 11571823

54123-21-6

Structural Information

Molecular Formula
C8H6N2O
SMILES
C1=CC=NC(=C1)C(=O)CC#N
InChI
InChI=1S/C8H6N2O/c9-5-4-8(11)7-3-1-2-6-10-7/h1-3,6H,4H2
InChIKey
POACVIKYJGGGPA-UHFFFAOYSA-N
Compound name
3-oxo-3-pyridin-2-ylpropanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

248
Patents

146.04802 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 147.05530 129.1
[M+Na]+ 169.03724 138.7
[M-H]- 145.04074 130.8
[M+NH4]+ 164.08184 146.7
[M+K]+ 185.01118 136.3
[M+H-H2O]+ 129.04528 115.9
[M+HCOO]- 191.04622 148.4
[M+CH3COO]- 205.06187 187.1
[M+Na-2H]- 167.02269 136.1
[M]+ 146.04747 124.0
[M]- 146.04857 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