CID 2756667

2-(biphenyl-4-carbonyl)-3-oxo-butyric acid ethyl ester

Structural Information

Molecular Formula
C19H18O4
SMILES
CCOC(=O)C(C(=O)C)C(=O)C1=CC=C(C=C1)C2=CC=CC=C2
InChI
InChI=1S/C19H18O4/c1-3-23-19(22)17(13(2)20)18(21)16-11-9-15(10-12-16)14-7-5-4-6-8-14/h4-12,17H,3H2,1-2H3
InChIKey
FQLOASMOVXNUCJ-UHFFFAOYSA-N
Compound name
ethyl 3-oxo-2-(4-phenylbenzoyl)butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

310.1205 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.127776 171.9
[M+Na]+ 333.109718 176.7
[M-H]- 309.113224 178.1
[M+NH4]+ 328.154323 185.7
[M+K]+ 349.083658 174.4
[M+H-H2O]+ 293.117760 163.8
[M+HCOO]- 355.118701 192.0
[M+CH3COO]- 369.134351 206.7
[M+Na-2H]- 331.095166 171.9
[M]+ 310.11995142 174.2
[M]- 310.12104858 174.2
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.