CID 483751

Chembl19464

Structural Information

Molecular Formula
C17H14O4
SMILES
C1=CC=C(C=C1)CC2=CC(=CC=C2)C(=O)CC(=O)C(=O)O
InChI
InChI=1S/C17H14O4/c18-15(11-16(19)17(20)21)14-8-4-7-13(10-14)9-12-5-2-1-3-6-12/h1-8,10H,9,11H2,(H,20,21)
InChIKey
HKIPZTAZTLJESD-UHFFFAOYSA-N
Compound name
4-(3-benzylphenyl)-2,4-dioxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

22
Patents

282.0892 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.09648 163.3
[M+Na]+ 305.07842 168.7
[M-H]- 281.08192 168.3
[M+NH4]+ 300.12302 177.5
[M+K]+ 321.05236 165.4
[M+H-H2O]+ 265.08646 155.6
[M+HCOO]- 327.08740 183.5
[M+CH3COO]- 341.10305 198.0
[M+Na-2H]- 303.06387 165.0
[M]+ 282.08865 163.7
[M]- 282.08975 163.7
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.