CID 108964

Ethyl 5-acetyl-2-benzyloxybenzoate

Structural Information

Molecular Formula

C₁₈H₁₈O₄

SMILES

CCOC(=O)C1=C(C=CC(=C1)C(=O)C)OCC2=CC=CC=C2

InChI

InChI=1S/C18H18O4/c1-3-21-18(20)16-11-15(13(2)19)9-10-17(16)22-12-14-7-5-4-6-8-14/h4-11H,3,12H2,1-2H3

InChIKey

XYYPNTNMOUPRLG-UHFFFAOYSA-N

Compound name

ethyl 5-acetyl-2-phenylmethoxybenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 298.1205 Da
Monoisotopic Mass: 3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	299.127776	168.7
[M+Na]+	321.109718	175.1
[M-H]-	297.113224	175.3
[M+NH4]+	316.154323	183.5
[M+K]+	337.083658	172.6
[M+H-H2O]+	281.117760	160.5
[M+HCOO]-	343.118701	190.9
[M+CH3COO]-	357.134351	203.9
[M+Na-2H]-	319.095166	170.8
[M]+	298.11995142	172.9
[M]-	298.12104858	172.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe