CID 89740

22532-47-4

Structural Information

Molecular Formula

C₁₁H₁₄O₂

SMILES

CC1=CC=C(C=C1)CCOC(=O)C

InChI

InChI=1S/C11H14O2/c1-9-3-5-11(6-4-9)7-8-13-10(2)12/h3-6H,7-8H2,1-2H3

InChIKey

SQLIRIQAWQKBFY-UHFFFAOYSA-N

Compound name

2-(4-methylphenyl)ethyl acetate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 39
Patents: 178.09938 Da
Monoisotopic Mass: 2.7
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]+	179.10666	138.7
[M+Na]+	201.08860	151.5
[M+NH4]+	196.13320	147.1
[M+K]+	217.06254	144.9
[M-H]-	177.09210	140.7
[M+Na-2H]-	199.07405	145.4
[M]+	178.09883	141.0
[M]-	178.09993	141.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe