CID 113444

54881-17-3

Structural Information

Molecular Formula
C8H9NO3
SMILES
CCC1=CC(=CC(=O)N1)C(=O)O
InChI
InChI=1S/C8H9NO3/c1-2-6-3-5(8(11)12)4-7(10)9-6/h3-4H,2H2,1H3,(H,9,10)(H,11,12)
InChIKey
QTGMQKBCDNYHSK-UHFFFAOYSA-N
Compound name
2-ethyl-6-oxo-1H-pyridine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

37
Patents

167.05824 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 168.065516 131.6
[M+Na]+ 190.047458 140.6
[M-H]- 166.050964 131.8
[M+NH4]+ 185.092063 149.7
[M+K]+ 206.021398 137.9
[M+H-H2O]+ 150.055500 125.9
[M+HCOO]- 212.056441 152.2
[M+CH3COO]- 226.072091 173.4
[M+Na-2H]- 188.032906 136.7
[M]+ 167.05769142 130.9
[M]- 167.05878858 130.9
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

patents stripe