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

71
Patents

137.04768 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 138.05496 124.6
[M+Na]+ 160.03690 133.3
[M-H]- 136.04040 126.1
[M+NH4]+ 155.08150 144.2
[M+K]+ 176.01084 127.4
[M+H-H2O]+ 120.04494 123.8
[M+HCOO]- 182.04588 147.4
[M+CH3COO]- 196.06153 163.0
[M+Na-2H]- 158.02235 133.4
[M]+ 137.04713 122.6
[M]- 137.04823 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