CID 257964

2-oxo-3-(quinolin-2-yl)propanoic acid

Structural Information

Molecular Formula
C12H9NO3
SMILES
C1=CC=C2C(=C1)C=CC(=N2)CC(=O)C(=O)O
InChI
InChI=1S/C12H9NO3/c14-11(12(15)16)7-9-6-5-8-3-1-2-4-10(8)13-9/h1-6H,7H2,(H,15,16)
InChIKey
PBCZPMGLYKFSIF-UHFFFAOYSA-N
Compound name
2-oxo-3-quinolin-2-ylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

215.05824 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 216.06552 143.9
[M+Na]+ 238.04746 151.8
[M-H]- 214.05096 145.9
[M+NH4]+ 233.09206 161.2
[M+K]+ 254.02140 148.8
[M+H-H2O]+ 198.05550 137.1
[M+HCOO]- 260.05644 163.6
[M+CH3COO]- 274.07209 185.2
[M+Na-2H]- 236.03291 150.4
[M]+ 215.05769 144.4
[M]- 215.05879 144.4
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