CID 98492

Amyl phenylacetate

Structural Information

Molecular Formula

C₁₃H₁₈O₂

SMILES

CCCCCOC(=O)CC1=CC=CC=C1

InChI

InChI=1S/C13H18O2/c1-2-3-7-10-15-13(14)11-12-8-5-4-6-9-12/h4-6,8-9H,2-3,7,10-11H2,1H3

InChIKey

LRVLBFSVAFUOGO-UHFFFAOYSA-N

Compound name

pentyl 2-phenylacetate

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 1
References: 298
Patents: 206.13068 Da
Monoisotopic Mass: 3.7
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]+	207.13796	148.3
[M+Na]+	229.11990	160.3
[M+NH4]+	224.16450	156.4
[M+K]+	245.09384	152.9
[M-H]-	205.12340	150.1
[M+Na-2H]-	227.10535	154.7
[M]+	206.13013	150.4
[M]-	206.13123	150.4

Literature stripe

literature stripe

Patent stripe

patents stripe