CID 337542

4-acetylpyridine n-oxide

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

99
Patents

137.04768 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 138.05496 124.1
[M+Na]+ 160.03690 139.0
[M+NH4]+ 155.08150 132.9
[M+K]+ 176.01084 135.2
[M-H]- 136.04040 126.5
[M+Na-2H]- 158.02235 131.3
[M]+ 137.04713 126.9
[M]- 137.04823 126.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

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