CID 108879

60045-27-4

Structural Information

Molecular Formula

C₁₈H₂₀O₂

SMILES

C1=CC=C(C=C1)CCCOC(=O)CCC2=CC=CC=C2

InChI

InChI=1S/C18H20O2/c19-18(14-13-17-10-5-2-6-11-17)20-15-7-12-16-8-3-1-4-9-16/h1-6,8-11H,7,12-15H2

InChIKey

KLDUFQGXXVNTDL-UHFFFAOYSA-N

Compound name

3-phenylpropyl 3-phenylpropanoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 37
Patents: 268.14633 Da
Monoisotopic Mass: 4.7
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]+	269.15361	165.1
[M+Na]+	291.13555	179.1
[M+NH4]+	286.18015	173.7
[M+K]+	307.10949	170.1
[M-H]-	267.13905	169.7
[M+Na-2H]-	289.12100	174.5
[M]+	268.14578	168.5
[M]-	268.14688	168.5

Literature stripe

literature stripe

Patent stripe

patents stripe