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]+ 311.12778 171.9
[M+Na]+ 333.10972 176.7
[M-H]- 309.11322 178.1
[M+NH4]+ 328.15432 185.7
[M+K]+ 349.08366 174.4
[M+H-H2O]+ 293.11776 163.8
[M+HCOO]- 355.11870 192.0
[M+CH3COO]- 369.13435 206.7
[M+Na-2H]- 331.09517 171.9
[M]+ 310.11995 174.2
[M]- 310.12105 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.