CID 110008

Neodecaneperoxoic acid, 1,1-dimethylpropyl ester

Structural Information

Molecular Formula

C₁₅H₃₀O₃

SMILES

CCC(C)(C)OOC(=O)CCCCCC(C)(C)C

InChI

InChI=1S/C15H30O3/c1-7-15(5,6)18-17-13(16)11-9-8-10-12-14(2,3)4/h7-12H2,1-6H3

InChIKey

ZIDNXYVJSYJXPE-UHFFFAOYSA-N

Compound name

2-methylbutan-2-yl 7,7-dimethyloctaneperoxoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 3733
Patents: 258.21948 Da
Monoisotopic Mass: 5.3
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]+	259.22676	165.8
[M+Na]+	281.20870	173.3
[M+NH4]+	276.25330	171.2
[M+K]+	297.18264	169.1
[M-H]-	257.21220	162.8
[M+Na-2H]-	279.19415	166.7
[M]+	258.21893	165.9
[M]-	258.22003	165.9

Literature stripe

literature stripe

Patent stripe

patents stripe