CID 12793030

84574-33-4

Structural Information

Molecular Formula
C7H7NO2
SMILES
CC(=O)C1=CNC=CC1=O
InChI
InChI=1S/C7H7NO2/c1-5(9)6-4-8-3-2-7(6)10/h2-4H,1H3,(H,8,10)
InChIKey
SQMXUZSEOQCHCH-UHFFFAOYSA-N
Compound name
3-acetyl-1H-pyridin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

137.04768 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 138.054956 123.5
[M+Na]+ 160.036898 132.6
[M-H]- 136.040404 125.1
[M+NH4]+ 155.081503 143.4
[M+K]+ 176.010838 130.5
[M+H-H2O]+ 120.044940 117.9
[M+HCOO]- 182.045881 145.8
[M+CH3COO]- 196.061531 169.5
[M+Na-2H]- 158.022346 130.5
[M]+ 137.04713142 122.6
[M]- 137.04822858 122.6
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