CID 247444

24667-09-2

Structural Information

Molecular Formula
C8H9NO3
SMILES
CC1=CC(=C(C(=O)N1)C(=O)O)C
InChI
InChI=1S/C8H9NO3/c1-4-3-5(2)9-7(10)6(4)8(11)12/h3H,1-2H3,(H,9,10)(H,11,12)
InChIKey
IBXQMVFDHWEASI-UHFFFAOYSA-N
Compound name
4,6-dimethyl-2-oxo-1H-pyridine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

67
Patents

167.05824 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 168.06552 132.9
[M+Na]+ 190.04746 145.2
[M+NH4]+ 185.09206 139.4
[M+K]+ 206.02140 141.0
[M-H]- 166.05096 132.4
[M+Na-2H]- 188.03291 137.6
[M]+ 167.05769 134.2
[M]- 167.05879 134.2
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