CID 54713301

904809-32-1

Structural Information

Molecular Formula
C9H11NO4
SMILES
CC1=CC(=CC(=O)N1CCC(=O)O)O
InChI
InChI=1S/C9H11NO4/c1-6-4-7(11)5-8(12)10(6)3-2-9(13)14/h4-5,11H,2-3H2,1H3,(H,13,14)
InChIKey
QTULSHJBUBOZOY-UHFFFAOYSA-N
Compound name
3-(4-hydroxy-2-methyl-6-oxo-1-pyridinyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

197.0688 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 198.07608 138.4
[M+Na]+ 220.05802 147.8
[M-H]- 196.06152 138.8
[M+NH4]+ 215.10262 155.5
[M+K]+ 236.03196 145.4
[M+H-H2O]+ 180.06606 132.5
[M+HCOO]- 242.06700 158.9
[M+CH3COO]- 256.08265 179.9
[M+Na-2H]- 218.04347 142.3
[M]+ 197.06825 140.0
[M]- 197.06935 140.0
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.