CID 81964

Phenethyl valerate

Structural Information

Molecular Formula

C₁₃H₁₈O₂

SMILES

CCCCC(=O)OCCC1=CC=CC=C1

InChI

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

InChIKey

PDGPIBIURNPBSE-UHFFFAOYSA-N

Compound name

2-phenylethyl pentanoate

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 0
References: 169
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]+	207.137956	148.3
[M+Na]+	229.119898	154.1
[M-H]-	205.123404	151.3
[M+NH4]+	224.164503	167.3
[M+K]+	245.093838	152.2
[M+H-H2O]+	189.127940	141.9
[M+HCOO]-	251.128881	171.3
[M+CH3COO]-	265.144531	186.7
[M+Na-2H]-	227.105346	153.1
[M]+	206.13013142	151.2
[M]-	206.13122858	151.2

Literature stripe

literature stripe

Patent stripe

patents stripe