CID 105433299

2247101-94-4

Structural Information

Molecular Formula
C8H9NO3
SMILES
C1=CC(=O)NC(=C1)CCC(=O)O
InChI
InChI=1S/C8H9NO3/c10-7-3-1-2-6(9-7)4-5-8(11)12/h1-3H,4-5H2,(H,9,10)(H,11,12)
InChIKey
LLJIWFFTRTWFBZ-UHFFFAOYSA-N
Compound name
3-(6-oxo-1H-pyridin-2-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

167.05824 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 168.06552 132.1
[M+Na]+ 190.04746 140.2
[M-H]- 166.05096 132.0
[M+NH4]+ 185.09206 149.9
[M+K]+ 206.02140 137.4
[M+H-H2O]+ 150.05550 126.2
[M+HCOO]- 212.05644 152.8
[M+CH3COO]- 226.07209 172.1
[M+Na-2H]- 188.03291 138.0
[M]+ 167.05769 131.1
[M]- 167.05879 131.1
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

patents stripe