CID 4316945

Ethyl 3-[4-(benzyloxy)phenyl]-3-oxopropanoate

Structural Information

Molecular Formula
C18H18O4
SMILES
CCOC(=O)CC(=O)C1=CC=C(C=C1)OCC2=CC=CC=C2
InChI
InChI=1S/C18H18O4/c1-2-21-18(20)12-17(19)15-8-10-16(11-9-15)22-13-14-6-4-3-5-7-14/h3-11H,2,12-13H2,1H3
InChIKey
CAGWWUITCSUUDU-UHFFFAOYSA-N
Compound name
ethyl 3-oxo-3-(4-phenylmethoxyphenyl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

60
Patents

298.1205 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.127776 169.4
[M+Na]+ 321.109718 174.9
[M-H]- 297.113224 175.6
[M+NH4]+ 316.154323 183.9
[M+K]+ 337.083658 172.3
[M+H-H2O]+ 281.117760 161.0
[M+HCOO]- 343.118701 191.6
[M+CH3COO]- 357.134351 202.7
[M+Na-2H]- 319.095166 172.2
[M]+ 298.11995142 173.2
[M]- 298.12104858 173.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe