CID 5105678

Benzoic acid 4-benzyl-phenyl ester

Structural Information

Molecular Formula

C₂₀H₁₆O₂

SMILES

C1=CC=C(C=C1)CC2=CC=C(C=C2)OC(=O)C3=CC=CC=C3

InChI

InChI=1S/C20H16O2/c21-20(18-9-5-2-6-10-18)22-19-13-11-17(12-14-19)15-16-7-3-1-4-8-16/h1-14H,15H2

InChIKey

QMMQPXSGXXDYHG-UHFFFAOYSA-N

Compound name

(4-benzylphenyl) benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 17
Patents: 288.11502 Da
Monoisotopic Mass: 5.5
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]+	289.122296	167.8
[M+Na]+	311.104238	173.9
[M-H]-	287.107744	177.0
[M+NH4]+	306.148843	182.3
[M+K]+	327.078178	169.0
[M+H-H2O]+	271.112280	158.5
[M+HCOO]-	333.113221	190.9
[M+CH3COO]-	347.128871	179.3
[M+Na-2H]-	309.089686	173.0
[M]+	288.11447142	167.8
[M]-	288.11556858	167.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe