CID 15958367

Chembl210863

Structural Information

Molecular Formula

C₁₁H₉NO₅

SMILES

C1=CC(=CN=C1)C(=O)CC(=O)CC(=O)C(=O)O

InChI

InChI=1S/C11H9NO5/c13-8(5-10(15)11(16)17)4-9(14)7-2-1-3-12-6-7/h1-3,6H,4-5H2,(H,16,17)

InChIKey

FXRKDNGHBSTTJN-UHFFFAOYSA-N

Compound name

2,4,6-trioxo-6-pyridin-3-ylhexanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 235.04807 Da
Monoisotopic Mass: 0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	236.05535	147.5
[M+Na]+	258.03729	153.4
[M-H]-	234.04079	148.2
[M+NH4]+	253.08189	162.3
[M+K]+	274.01123	152.3
[M+H-H2O]+	218.04533	140.5
[M+HCOO]-	280.04627	166.5
[M+CH3COO]-	294.06192	187.8
[M+Na-2H]-	256.02274	149.6
[M]+	235.04752	148.7
[M]-	235.04862	148.7

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.