CID 117083

1-(4-ethoxyphenyl)-5-phenyl-1,3,5-pentanetrione

Structural Information

Molecular Formula
C19H18O4
SMILES
CCOC1=CC=C(C=C1)C(=O)CC(=O)CC(=O)C2=CC=CC=C2
InChI
InChI=1S/C19H18O4/c1-2-23-17-10-8-15(9-11-17)19(22)13-16(20)12-18(21)14-6-4-3-5-7-14/h3-11H,2,12-13H2,1H3
InChIKey
XOEYVQZHSTXXSJ-UHFFFAOYSA-N
Compound name
1-(4-ethoxyphenyl)-5-phenylpentane-1,3,5-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

310.1205 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.12778 172.2
[M+Na]+ 333.10972 177.2
[M-H]- 309.11322 178.3
[M+NH4]+ 328.15432 186.0
[M+K]+ 349.08366 174.3
[M+H-H2O]+ 293.11776 163.8
[M+HCOO]- 355.11870 193.3
[M+CH3COO]- 369.13435 206.4
[M+Na-2H]- 331.09517 173.3
[M]+ 310.11995 175.1
[M]- 310.12105 175.1
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.