CID 6629

Cumene hydroperoxide

Structural Information

Molecular Formula

C₉H₁₂O₂

SMILES

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

InChI

InChI=1S/C9H12O2/c1-9(2,11-10)8-6-4-3-5-7-8/h3-7,10H,1-2H3

InChIKey

YQHLDYVWEZKEOX-UHFFFAOYSA-N

Compound name

2-hydroperoxypropan-2-ylbenzene

Related CIDs

2D Structure

compound 2d structure

8
Annotation Hits: 926
References: 89331
Patents: 152.08372 Da
Monoisotopic Mass: 1.7
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]+	153.09100	131.0
[M+Na]+	175.07294	138.4
[M-H]-	151.07644	133.5
[M+NH4]+	170.11754	151.6
[M+K]+	191.04688	137.1
[M+H-H2O]+	135.08098	126.2
[M+HCOO]-	197.08192	153.0
[M+CH3COO]-	211.09757	173.0
[M+Na-2H]-	173.05839	139.5
[M]+	152.08317	131.5
[M]-	152.08427	131.5

Literature stripe

literature stripe

Patent stripe

patents stripe