CID 440020

2,3,6-trihydroxypyridine

Structural Information

Molecular Formula
C5H5NO3
SMILES
C1=CC(=O)NC(=C1O)O
InChI
InChI=1S/C5H5NO3/c7-3-1-2-4(8)6-5(3)9/h1-2,7H,(H2,6,8,9)
InChIKey
YXJHZIOEJRCYHK-UHFFFAOYSA-N
Compound name
5,6-dihydroxy-1H-pyridin-2-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

3
References

17
Patents

127.02694 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 128.034216 120.0
[M+Na]+ 150.016158 129.9
[M-H]- 126.019664 119.3
[M+NH4]+ 145.060763 139.1
[M+K]+ 165.990098 127.0
[M+H-H2O]+ 110.024200 115.0
[M+HCOO]- 172.025141 140.9
[M+CH3COO]- 186.040791 161.7
[M+Na-2H]- 148.001606 127.4
[M]+ 127.02639142 117.7
[M]- 127.02748858 117.7
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