CID 7601

Phenethyl phenylacetate

Structural Information

Molecular Formula

C₁₆H₁₆O₂

SMILES

C1=CC=C(C=C1)CCOC(=O)CC2=CC=CC=C2

InChI

InChI=1S/C16H16O2/c17-16(13-15-9-5-2-6-10-15)18-12-11-14-7-3-1-4-8-14/h1-10H,11-13H2

InChIKey

ZOZIRNMDEZKZHM-UHFFFAOYSA-N

Compound name

2-phenylethyl 2-phenylacetate

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 0
References: 5947
Patents: 240.11504 Da
Monoisotopic Mass: 3.9
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]+	241.12232	155.4
[M+Na]+	263.10426	161.1
[M-H]-	239.10776	161.5
[M+NH4]+	258.14886	172.3
[M+K]+	279.07820	157.7
[M+H-H2O]+	223.11230	147.5
[M+HCOO]-	285.11324	178.7
[M+CH3COO]-	299.12889	191.5
[M+Na-2H]-	261.08971	161.1
[M]+	240.11449	156.5
[M]-	240.11559	156.5

Literature stripe

literature stripe

Patent stripe

patents stripe