CID 510711

2,4-dioxo-4-[3-(2-pyridylmethoxy)phenyl]butanoic acid

Structural Information

Molecular Formula
C16H13NO5
SMILES
C1=CC=NC(=C1)COC2=CC=CC(=C2)C(=O)CC(=O)C(=O)O
InChI
InChI=1S/C16H13NO5/c18-14(9-15(19)16(20)21)11-4-3-6-13(8-11)22-10-12-5-1-2-7-17-12/h1-8H,9-10H2,(H,20,21)
InChIKey
OEKDYERPNGOLER-UHFFFAOYSA-N
Compound name
2,4-dioxo-4-[3-(pyridin-2-ylmethoxy)phenyl]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

299.07938 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.08666 165.5
[M+Na]+ 322.06860 171.1
[M-H]- 298.07210 169.2
[M+NH4]+ 317.11320 177.4
[M+K]+ 338.04254 168.5
[M+H-H2O]+ 282.07664 156.7
[M+HCOO]- 344.07758 184.9
[M+CH3COO]- 358.09323 199.9
[M+Na-2H]- 320.05405 168.0
[M]+ 299.07883 167.4
[M]- 299.07993 167.4
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

No patent data available for this compound.