CID 221691

Hexyl phenylacetate

Structural Information

Molecular Formula

C₁₄H₂₀O₂

SMILES

CCCCCCOC(=O)CC1=CC=CC=C1

InChI

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

InChIKey

MTAHGWGAEGVCLS-UHFFFAOYSA-N

Compound name

hexyl 2-phenylacetate

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 585
Patents: 220.14633 Da
Monoisotopic Mass: 4.2
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	152.8
[M+Na]+	243.13555	164.6
[M+NH4]+	238.18015	160.7
[M+K]+	259.10949	157.0
[M-H]-	219.13905	154.6
[M+Na-2H]-	241.12100	158.9
[M]+	220.14578	154.9
[M]-	220.14688	154.9

Literature stripe

literature stripe

Patent stripe

patents stripe