CID 6366025

3-(p-cumenyl)-1,3-dimethylbutyl acetate

Structural Information

Molecular Formula

C₁₇H₂₆O₂

SMILES

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

InChI

InChI=1S/C17H26O2/c1-12(2)15-7-9-16(10-8-15)17(5,6)11-13(3)19-14(4)18/h7-10,12-13H,11H2,1-6H3

InChIKey

YOAFYFRIGIIHLI-UHFFFAOYSA-N

Compound name

[4-methyl-4-(4-propan-2-ylphenyl)pentan-2-yl] acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 262.19327 Da
Monoisotopic Mass: 4.9
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]+	263.200546	164.2
[M+Na]+	285.182488	169.2
[M-H]-	261.185994	167.4
[M+NH4]+	280.227093	181.2
[M+K]+	301.156428	167.8
[M+H-H2O]+	245.190530	158.3
[M+HCOO]-	307.191471	182.3
[M+CH3COO]-	321.207121	202.0
[M+Na-2H]-	283.167936	164.7
[M]+	262.19272142	167.3
[M]-	262.19381858	167.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.