CID 160065

72007-81-9

Structural Information

Molecular Formula

C₁₄H₂₀O₂

SMILES

CCC(C)(CCC1=CC=CC=C1)OC(=O)C

InChI

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

InChIKey

HIWRBTFSEFIZNE-UHFFFAOYSA-N

Compound name

(3-methyl-1-phenylpentan-3-yl) acetate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 30
Patents: 220.14633 Da
Monoisotopic Mass: 3.6
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	152.6
[M+Na]+	243.13555	164.1
[M+NH4]+	238.18015	160.3
[M+K]+	259.10949	157.8
[M-H]-	219.13905	153.8
[M+Na-2H]-	241.12100	158.6
[M]+	220.14578	154.6
[M]-	220.14688	154.6

Literature stripe

literature stripe

Patent stripe

patents stripe