CID 80585

2-phenylethyl 2-ethylbutyrate

Structural Information

Molecular Formula

C₁₄H₂₀O₂

SMILES

CCC(CC)C(=O)OCCC1=CC=CC=C1

InChI

InChI=1S/C14H20O2/c1-3-13(4-2)14(15)16-11-10-12-8-6-5-7-9-12/h5-9,13H,3-4,10-11H2,1-2H3

InChIKey

DKEOOFKYPNZAAZ-UHFFFAOYSA-N

Compound name

2-phenylethyl 2-ethylbutanoate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 11
Patents: 220.14633 Da
Monoisotopic Mass: 4.1
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]+	221.15361	153.3
[M+Na]+	243.13555	158.4
[M-H]-	219.13905	156.2
[M+NH4]+	238.18015	171.6
[M+K]+	259.10949	156.7
[M+H-H2O]+	203.14359	146.7
[M+HCOO]-	265.14453	174.9
[M+CH3COO]-	279.16018	190.6
[M+Na-2H]-	241.12100	156.3
[M]+	220.14578	155.9
[M]-	220.14688	155.9

Literature stripe

literature stripe

Patent stripe

patents stripe