CID 92015572

Ns00040027

Structural Information

Molecular Formula

C₁₃H₁₈O₃

SMILES

CCC(C)(C)CC(=O)OOC1=CC=CC=C1

InChI

InChI=1S/C13H18O3/c1-4-13(2,3)10-12(14)16-15-11-8-6-5-7-9-11/h5-9H,4,10H2,1-3H3

InChIKey

BWNAYTVXLQDCBB-UHFFFAOYSA-N

Compound name

phenyl 3,3-dimethylpentaneperoxoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 222.1256 Da
Monoisotopic Mass: 4.2
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]+	223.132876	151.1
[M+Na]+	245.114818	157.3
[M-H]-	221.118324	154.4
[M+NH4]+	240.159423	169.4
[M+K]+	261.088758	156.3
[M+H-H2O]+	205.122860	145.1
[M+HCOO]-	267.123801	172.7
[M+CH3COO]-	281.139451	189.1
[M+Na-2H]-	243.100266	156.7
[M]+	222.12505142	155.0
[M]-	222.12614858	155.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.