CID 12307862

3,5-pyridinediol, 1-oxide

Structural Information

Molecular Formula
C5H5NO3
SMILES
C1=C(C=[N+](C=C1O)[O-])O
InChI
InChI=1S/C5H5NO3/c7-4-1-5(8)3-6(9)2-4/h1-3,7-8H
InChIKey
NUVWNIAGMVQUGZ-UHFFFAOYSA-N
Compound name
1-oxidopyridin-1-ium-3,5-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

127.02694 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 128.034216 119.9
[M+Na]+ 150.016158 129.4
[M-H]- 126.019664 119.2
[M+NH4]+ 145.060763 138.8
[M+K]+ 165.990098 122.6
[M+H-H2O]+ 110.024200 119.8
[M+HCOO]- 172.025141 141.3
[M+CH3COO]- 186.040791 154.6
[M+Na-2H]- 148.001606 129.4
[M]+ 127.02639142 116.6
[M]- 127.02748858 116.6
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

No patent data available for this compound.