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]+ 311.127776 172.2
[M+Na]+ 333.109718 177.2
[M-H]- 309.113224 178.3
[M+NH4]+ 328.154323 186.0
[M+K]+ 349.083658 174.3
[M+H-H2O]+ 293.117760 163.8
[M+HCOO]- 355.118701 193.3
[M+CH3COO]- 369.134351 206.4
[M+Na-2H]- 331.095166 173.3
[M]+ 310.11995142 175.1
[M]- 310.12104858 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.