CID 570574

3460-44-4

Structural Information

Molecular Formula

C₁₂H₁₆O₂

SMILES

CCCC(=O)OC(C)C1=CC=CC=C1

InChI

InChI=1S/C12H16O2/c1-3-7-12(13)14-10(2)11-8-5-4-6-9-11/h4-6,8-10H,3,7H2,1-2H3

InChIKey

GGKADXREVJTZMF-UHFFFAOYSA-N

Compound name

1-phenylethyl butanoate

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 1
References: 262
Patents: 192.11504 Da
Monoisotopic Mass: 2.8
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]+	193.12232	143.7
[M+Na]+	215.10426	155.6
[M+NH4]+	210.14886	151.9
[M+K]+	231.07820	149.4
[M-H]-	191.10776	145.4
[M+Na-2H]-	213.08971	150.1
[M]+	192.11449	145.8
[M]-	192.11559	145.8

Literature stripe

literature stripe

Patent stripe

patents stripe