CID 12753

Pyridine-n-oxide

Structural Information

Molecular Formula
C5H5NO
SMILES
C1=CC=[N+](C=C1)[O-]
InChI
InChI=1S/C5H5NO/c7-6-4-2-1-3-5-6/h1-5H
InChIKey
ILVXOBCQQYKLDS-UHFFFAOYSA-N
Compound name
1-oxidopyridin-1-ium
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

128
References

59520
Patents

95.03712 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 96.044396 113.5
[M+Na]+ 118.02634 122.2
[M-H]- 94.029844 114.9
[M+NH4]+ 113.07094 134.7
[M+K]+ 134.00028 116.6
[M+H-H2O]+ 78.034380 113.0
[M+HCOO]- 140.03532 137.6
[M+CH3COO]- 154.05097 154.4
[M+Na-2H]- 116.01179 125.2
[M]+ 95.036571 110.4
[M]- 95.037669 110.4
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