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: 56
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]+	179.106656	138.0
[M+Na]+	201.088598	145.6
[M-H]-	177.092104	141.8
[M+NH4]+	196.133203	158.4
[M+K]+	217.062538	144.2
[M+H-H2O]+	161.096640	132.3
[M+HCOO]-	223.097581	161.7
[M+CH3COO]-	237.113231	181.8
[M+Na-2H]-	199.074046	143.3
[M]+	178.09883142	140.5
[M]-	178.09992858	140.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe