CID 90369

P-cumylphenyl acetate

Structural Information

Molecular Formula

C₁₇H₁₈O₂

SMILES

CC(=O)OC1=CC=C(C=C1)C(C)(C)C2=CC=CC=C2

InChI

InChI=1S/C17H18O2/c1-13(18)19-16-11-9-15(10-12-16)17(2,3)14-7-5-4-6-8-14/h4-12H,1-3H3

InChIKey

AWLNMOJGJLOVGR-UHFFFAOYSA-N

Compound name

[4-(2-phenylpropan-2-yl)phenyl] acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 88
Patents: 254.13068 Da
Monoisotopic Mass: 4.5
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]+	255.13796	159.7
[M+Na]+	277.11990	174.0
[M+NH4]+	272.16450	168.2
[M+K]+	293.09384	166.7
[M-H]-	253.12340	163.8
[M+Na-2H]-	275.10535	169.2
[M]+	254.13013	163.1
[M]-	254.13123	163.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe