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	162.3
[M+Na]+	267.19306	167.4
[M-H]-	243.19656	162.0
[M+NH4]+	262.23766	180.4
[M+K]+	283.16700	167.3
[M+H-H2O]+	227.20110	157.7
[M+HCOO]-	289.20204	180.5
[M+CH3COO]-	303.21769	196.6
[M+Na-2H]-	265.17851	165.8
[M]+	244.20329	168.7
[M]-	244.20439	168.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe