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]+ 297.07576 164.3
[M+Na]+ 319.05770 169.6
[M-H]- 295.06120 169.4
[M+NH4]+ 314.10230 177.6
[M+K]+ 335.03164 167.0
[M+H-H2O]+ 279.06574 156.6
[M+HCOO]- 341.06668 184.0
[M+CH3COO]- 355.08233 200.4
[M+Na-2H]- 317.04315 165.0
[M]+ 296.06793 164.8
[M]- 296.06903 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.