CID 78563

4850-82-2

Structural Information

Molecular Formula
C18H16O4
SMILES
CCOC(=O)C(C(=O)C1=CC=CC=C1)C(=O)C2=CC=CC=C2
InChI
InChI=1S/C18H16O4/c1-2-22-18(21)15(16(19)13-9-5-3-6-10-13)17(20)14-11-7-4-8-12-14/h3-12,15H,2H2,1H3
InChIKey
JHWPTSCKSATEQK-UHFFFAOYSA-N
Compound name
ethyl 2-benzoyl-3-oxo-3-phenylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

296.10486 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.112136 168.2
[M+Na]+ 319.094078 172.5
[M-H]- 295.097584 174.2
[M+NH4]+ 314.138683 182.2
[M+K]+ 335.068018 170.3
[M+H-H2O]+ 279.102120 160.0
[M+HCOO]- 341.103061 188.6
[M+CH3COO]- 355.118711 202.5
[M+Na-2H]- 317.079526 169.4
[M]+ 296.10431142 169.7
[M]- 296.10540858 169.7
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.