CID 16073036

4-(4-benzoylphenyl)-2,4-dioxo-butanoic acid

Structural Information

Molecular Formula
C17H12O5
SMILES
C1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)C(=O)CC(=O)C(=O)O
InChI
InChI=1S/C17H12O5/c18-14(10-15(19)17(21)22)11-6-8-13(9-7-11)16(20)12-4-2-1-3-5-12/h1-9H,10H2,(H,21,22)
InChIKey
QUBZNEOORIEUDO-UHFFFAOYSA-N
Compound name
4-(4-benzoylphenyl)-2,4-dioxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

296.06848 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.075756 164.3
[M+Na]+ 319.057698 169.6
[M-H]- 295.061204 169.4
[M+NH4]+ 314.102303 177.6
[M+K]+ 335.031638 167.0
[M+H-H2O]+ 279.065740 156.6
[M+HCOO]- 341.066681 184.0
[M+CH3COO]- 355.082331 200.4
[M+Na-2H]- 317.043146 165.0
[M]+ 296.06793142 164.8
[M]- 296.06902858 164.8
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.