CID 122197553

(4,6-dihydroxy-3,5-dimethylpyridin-2-yl)acetic acid

Structural Information

Molecular Formula
C9H11NO4
SMILES
CC1=C(NC(=O)C(=C1O)C)CC(=O)O
InChI
InChI=1S/C9H11NO4/c1-4-6(3-7(11)12)10-9(14)5(2)8(4)13/h3H2,1-2H3,(H,11,12)(H2,10,13,14)
InChIKey
AVBVBQSPVBVXPJ-UHFFFAOYSA-N
Compound name
2-(4-hydroxy-3,5-dimethyl-6-oxo-1H-pyridin-2-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

197.0688 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 198.07608 138.8
[M+Na]+ 220.05802 148.7
[M-H]- 196.06152 138.3
[M+NH4]+ 215.10262 155.5
[M+K]+ 236.03196 145.5
[M+H-H2O]+ 180.06606 133.5
[M+HCOO]- 242.06700 157.7
[M+CH3COO]- 256.08265 178.8
[M+Na-2H]- 218.04347 141.5
[M]+ 197.06825 138.9
[M]- 197.06935 138.9
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

No patent data available for this compound.