CID 91356

25251-51-8

Structural Information

Molecular Formula

C₁₈H₁₈O₄

SMILES

CC(C)(C)OOC1(C2=CC=CC=C2C(=O)O1)C3=CC=CC=C3

InChI

InChI=1S/C18H18O4/c1-17(2,3)21-22-18(13-9-5-4-6-10-13)15-12-8-7-11-14(15)16(19)20-18/h4-12H,1-3H3

InChIKey

JJHHIGCUQPTUHO-UHFFFAOYSA-N

Compound name

3-tert-butylperoxy-3-phenyl-2-benzofuran-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 707
Patents: 298.1205 Da
Monoisotopic Mass: 3.8
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]+	299.127776	168.2
[M+Na]+	321.109718	176.9
[M-H]-	297.113224	176.9
[M+NH4]+	316.154323	187.0
[M+K]+	337.083658	175.2
[M+H-H2O]+	281.117760	162.0
[M+HCOO]-	343.118701	188.9
[M+CH3COO]-	357.134351	200.8
[M+Na-2H]-	319.095166	175.2
[M]+	298.11995142	173.0
[M]-	298.12104858	173.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe