CID 11229333

80-24-0

Structural Information

Molecular Formula

C₁₂H₁₈O₂

SMILES

CC(C)C1=CC(=CC=C1)C(C)(C)OO

InChI

InChI=1S/C12H18O2/c1-9(2)10-6-5-7-11(8-10)12(3,4)14-13/h5-9,13H,1-4H3

InChIKey

PLLRMTWSFVDQEO-UHFFFAOYSA-N

Compound name

1-(2-hydroperoxypropan-2-yl)-3-propan-2-ylbenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 122
Patents: 194.13068 Da
Monoisotopic Mass: 2.8
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]+	195.137956	144.0
[M+Na]+	217.119898	150.9
[M-H]-	193.123404	146.5
[M+NH4]+	212.164503	163.2
[M+K]+	233.093838	149.4
[M+H-H2O]+	177.127940	139.0
[M+HCOO]-	239.128881	164.1
[M+CH3COO]-	253.144531	184.1
[M+Na-2H]-	215.105346	149.0
[M]+	194.13013142	145.4
[M]-	194.13122858	145.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe