CID 73555666

Dtxsid00892265

Structural Information

Molecular Formula

C₁₂H₁₈O₂

SMILES

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

InChI

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

InChIKey

LQRLKPVYXRVAPK-UHFFFAOYSA-N

Compound name

1-hydroperoxy-3,5-di(propan-2-yl)benzene

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 0
References: 31
Patents: 194.13068 Da
Monoisotopic Mass: 3.7
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]+	195.13796	143.8
[M+Na]+	217.11990	150.9
[M-H]-	193.12340	146.4
[M+NH4]+	212.16450	163.1
[M+K]+	233.09384	149.5
[M+H-H2O]+	177.12794	138.4
[M+HCOO]-	239.12888	164.4
[M+CH3COO]-	253.14453	185.8
[M+Na-2H]-	215.10535	146.1
[M]+	194.13013	145.4
[M]-	194.13123	145.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe