CID 510686

Chembl186181

Structural Information

Molecular Formula
C16H12O5
SMILES
C1=CC=C(C=C1)OC2=CC=CC(=C2)C(=O)CC(=O)C(=O)O
InChI
InChI=1S/C16H12O5/c17-14(10-15(18)16(19)20)11-5-4-8-13(9-11)21-12-6-2-1-3-7-12/h1-9H,10H2,(H,19,20)
InChIKey
RSLTYLKWAOZHJA-UHFFFAOYSA-N
Compound name
2,4-dioxo-4-(3-phenoxyphenyl)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

284.06848 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.07576 161.5
[M+Na]+ 307.05770 167.2
[M-H]- 283.06120 166.7
[M+NH4]+ 302.10230 175.5
[M+K]+ 323.03164 164.8
[M+H-H2O]+ 267.06574 153.7
[M+HCOO]- 329.06668 182.3
[M+CH3COO]- 343.08233 197.2
[M+Na-2H]- 305.04315 163.8
[M]+ 284.06793 163.0
[M]- 284.06903 163.0
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.