CID 31226

3-phenylpropyl acetate

Structural Information

Molecular Formula

C₁₁H₁₄O₂

SMILES

CC(=O)OCCCC1=CC=CC=C1

InChI

InChI=1S/C11H14O2/c1-10(12)13-9-5-8-11-6-3-2-4-7-11/h2-4,6-7H,5,8-9H2,1H3

InChIKey

JRJGKUTZNBZHNK-UHFFFAOYSA-N

Compound name

3-phenylpropyl acetate

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 5
References: 2798
Patents: 178.09938 Da
Monoisotopic Mass: 2.5
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]+	179.10666	139.2
[M+Na]+	201.08860	151.7
[M+NH4]+	196.13320	147.7
[M+K]+	217.06254	144.8
[M-H]-	177.09210	141.2
[M+Na-2H]-	199.07405	146.2
[M]+	178.09883	141.5
[M]-	178.09993	141.5

Literature stripe

literature stripe

Patent stripe

patents stripe