CID 123338

3-acetylpyridine n-oxide

Structural Information

Molecular Formula
C7H7NO2
SMILES
CC(=O)C1=C[N+](=CC=C1)[O-]
InChI
InChI=1S/C7H7NO2/c1-6(9)7-3-2-4-8(10)5-7/h2-5H,1H3
InChIKey
AZFMFGIMDGBJRR-UHFFFAOYSA-N
Compound name
1-(1-oxidopyridin-1-ium-3-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

80
Patents

137.04768 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 138.054956 124.6
[M+Na]+ 160.036898 133.3
[M-H]- 136.040404 126.1
[M+NH4]+ 155.081503 144.2
[M+K]+ 176.010838 127.4
[M+H-H2O]+ 120.044940 123.8
[M+HCOO]- 182.045881 147.4
[M+CH3COO]- 196.061531 163.0
[M+Na-2H]- 158.022346 133.4
[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

literature stripe

Patent stripe

patents stripe