CID 88949

21578-94-9

Structural Information

Molecular Formula

C₁₆H₂₂O₆

SMILES

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

InChI

InChI=1S/C16H22O6/c1-15(2,3)21-19-13(17)11-7-9-12(10-8-11)14(18)20-22-16(4,5)6/h7-10H,1-6H3

InChIKey

MEBDAPKZBGYVCA-UHFFFAOYSA-N

Compound name

ditert-butyl benzene-1,4-dicarboperoxoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 11
Patents: 310.14163 Da
Monoisotopic Mass: 3.7
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]+	311.148906	169.6
[M+Na]+	333.130848	175.7
[M-H]-	309.134354	173.3
[M+NH4]+	328.175453	184.6
[M+K]+	349.104788	176.6
[M+H-H2O]+	293.138890	163.7
[M+HCOO]-	355.139831	188.6
[M+CH3COO]-	369.155481	203.9
[M+Na-2H]-	331.116296	173.6
[M]+	310.14108142	177.3
[M]-	310.14217858	177.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe