CID 11789561

2-oxo-3-(pyridin-2-yl)propanoic acid hydrochloride

Structural Information

Molecular Formula
C8H7NO3
SMILES
C1=CC=NC(=C1)CC(=O)C(=O)O
InChI
InChI=1S/C8H7NO3/c10-7(8(11)12)5-6-3-1-2-4-9-6/h1-4H,5H2,(H,11,12)
InChIKey
KRIMUINWKILYBE-UHFFFAOYSA-N
Compound name
2-oxo-3-pyridin-2-ylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

22
Patents

165.04259 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 166.04987 131.5
[M+Na]+ 188.03181 138.8
[M-H]- 164.03531 132.5
[M+NH4]+ 183.07641 149.6
[M+K]+ 204.00575 137.5
[M+H-H2O]+ 148.03985 125.1
[M+HCOO]- 210.04079 152.7
[M+CH3COO]- 224.05644 174.3
[M+Na-2H]- 186.01726 137.4
[M]+ 165.04204 131.3
[M]- 165.04314 131.3
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