CID 114687

6485-57-0

Structural Information

Molecular Formula

C₁₅H₂₄O₃

SMILES

CC1(C=C(C(=O)C(=C1)C(C)(C)C)C(C)(C)C)OO

InChI

InChI=1S/C15H24O3/c1-13(2,3)10-8-15(7,18-17)9-11(12(10)16)14(4,5)6/h8-9,17H,1-7H3

InChIKey

FNLSGYWVCGOYGD-UHFFFAOYSA-N

Compound name

2,6-ditert-butyl-4-hydroperoxy-4-methylcyclohexa-2,5-dien-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 12
References: 1
Patents: 252.17255 Da
Monoisotopic Mass: 3.6
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]+	253.17983	156.8
[M+Na]+	275.16177	165.1
[M-H]-	251.16527	159.8
[M+NH4]+	270.20637	176.4
[M+K]+	291.13571	163.7
[M+H-H2O]+	235.16981	153.4
[M+HCOO]-	297.17075	174.2
[M+CH3COO]-	311.18640	195.0
[M+Na-2H]-	273.14722	162.0
[M]+	252.17200	159.8
[M]-	252.17310	159.8

Literature stripe

literature stripe

Patent stripe

patents stripe