CID 57486969

Cyclobutane malonyl peroxide

Structural Information

Molecular Formula

C₆H₆O₄

SMILES

C1CC2(C1)C(=O)OOC2=O

InChI

InChI=1S/C6H6O4/c7-4-6(2-1-3-6)5(8)10-9-4/h1-3H2

InChIKey

BSQQTMMSCSSKST-UHFFFAOYSA-N

Compound name

6,7-dioxaspiro[3.4]octane-5,8-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 142.02661 Da
Monoisotopic Mass: 1.0
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]+	143.03389	112.7
[M+Na]+	165.01583	120.1
[M-H]-	141.01933	120.2
[M+NH4]+	160.06043	129.2
[M+K]+	180.98977	125.1
[M+H-H2O]+	125.02387	105.3
[M+HCOO]-	187.02481	133.8
[M+CH3COO]-	201.04046	172.6
[M+Na-2H]-	163.00128	121.9
[M]+	142.02606	122.3
[M]-	142.02716	122.3

Literature stripe

literature stripe

Patent stripe

patents stripe