CID 78267

4511-39-1

Structural Information

Molecular Formula

C₁₂H₁₆O₃

SMILES

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

InChI

InChI=1S/C12H16O3/c1-4-12(2,3)15-14-11(13)10-8-6-5-7-9-10/h5-9H,4H2,1-3H3

InChIKey

RFSCGDQQLKVJEJ-UHFFFAOYSA-N

Compound name

2-methylbutan-2-yl benzenecarboperoxoate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 7766
Patents: 208.10994 Da
Monoisotopic Mass: 3.3
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]+	209.117216	146.3
[M+Na]+	231.099158	153.0
[M-H]-	207.102664	149.8
[M+NH4]+	226.143763	165.3
[M+K]+	247.073098	152.2
[M+H-H2O]+	191.107200	140.5
[M+HCOO]-	253.108141	168.3
[M+CH3COO]-	267.123791	186.0
[M+Na-2H]-	229.084606	152.5
[M]+	208.10939142	149.9
[M]-	208.11048858	149.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe