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
2
Annotation Hits

3
References

18
Patents

127.02694 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 128.03422 120.0
[M+Na]+ 150.01616 129.9
[M-H]- 126.01966 119.3
[M+NH4]+ 145.06076 139.1
[M+K]+ 165.99010 127.0
[M+H-H2O]+ 110.02420 115.0
[M+HCOO]- 172.02514 140.9
[M+CH3COO]- 186.04079 161.7
[M+Na-2H]- 148.00161 127.4
[M]+ 127.02639 117.7
[M]- 127.02749 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