CID 92189

3071-32-7

Structural Information

Molecular Formula

C₈H₁₀O₂

SMILES

CC(C1=CC=CC=C1)OO

InChI

InChI=1S/C8H10O2/c1-7(10-9)8-5-3-2-4-6-8/h2-7,9H,1H3

InChIKey

GQNOPVSQPBUJKQ-UHFFFAOYSA-N

Compound name

1-hydroperoxyethylbenzene

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 6
References: 3310
Patents: 138.06808 Da
Monoisotopic Mass: 1.5
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]+	139.07536	126.6
[M+Na]+	161.05730	133.8
[M-H]-	137.06080	129.1
[M+NH4]+	156.10190	147.6
[M+K]+	177.03124	132.7
[M+H-H2O]+	121.06534	121.4
[M+HCOO]-	183.06628	149.5
[M+CH3COO]-	197.08193	170.5
[M+Na-2H]-	159.04275	133.7
[M]+	138.06753	126.5
[M]-	138.06863	126.5

Literature stripe

literature stripe

Patent stripe

patents stripe