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

literature stripe

Patent stripe

patents stripe