CID 71367675

67805-95-2

Structural Information

Molecular Formula

C₁₈H₃₄O₄

SMILES

CCCCCCC(C)C(=O)OOC(=O)C(C)CCCCCC

InChI

InChI=1S/C18H34O4/c1-5-7-9-11-13-15(3)17(19)21-22-18(20)16(4)14-12-10-8-6-2/h15-16H,5-14H2,1-4H3

InChIKey

SZFABAXZLWVKDV-UHFFFAOYSA-N

Compound name

2-methyloctanoyl 2-methyloctaneperoxoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 496
Patents: 314.2457 Da
Monoisotopic Mass: 7.3
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]+	315.25298	184.5
[M+Na]+	337.23492	186.6
[M-H]-	313.23842	183.0
[M+NH4]+	332.27952	199.1
[M+K]+	353.20886	186.0
[M+H-H2O]+	297.24296	177.9
[M+HCOO]-	359.24390	201.8
[M+CH3COO]-	373.25955	210.5
[M+Na-2H]-	335.22037	180.3
[M]+	314.24515	192.0
[M]-	314.24625	192.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe