CID 11096848

Butyl perneodecanoate

Structural Information

Molecular Formula

C₁₄H₂₈O₃

SMILES

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

InChI

InChI=1S/C14H28O3/c1-7-8-9-10-11-14(5,6)12(15)16-17-13(2,3)4/h7-11H2,1-6H3

InChIKey

KQYLUTYUZIVHND-UHFFFAOYSA-N

Compound name

tert-butyl 2,2-dimethyloctaneperoxoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 2018
Patents: 244.20384 Da
Monoisotopic Mass: 5.1
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]+	245.21112	161.5
[M+Na]+	267.19306	169.2
[M+NH4]+	262.23766	167.0
[M+K]+	283.16700	165.2
[M-H]-	243.19656	158.6
[M+Na-2H]-	265.17851	162.6
[M]+	244.20329	161.6
[M]-	244.20439	161.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe