CID 89214

19759-40-1

Structural Information

Molecular Formula

C₁₁H₁₄O₂

SMILES

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

InChI

InChI=1S/C11H14O2/c1-8-4-6-11(7-5-8)9(2)13-10(3)12/h4-7,9H,1-3H3

InChIKey

HOKHCDLSYKTSOU-UHFFFAOYSA-N

Compound name

1-(4-methylphenyl)ethyl acetate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 16
Patents: 178.09938 Da
Monoisotopic Mass: 2.4
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	137.9
[M+Na]+	201.08860	145.3
[M-H]-	177.09210	141.8
[M+NH4]+	196.13320	158.3
[M+K]+	217.06254	144.4
[M+H-H2O]+	161.09664	132.3
[M+HCOO]-	223.09758	160.6
[M+CH3COO]-	237.11323	182.7
[M+Na-2H]-	199.07405	142.0
[M]+	178.09883	139.9
[M]-	178.09993	139.9

Literature stripe

literature stripe

Patent stripe

patents stripe