CID 3020656

Ns00063656

Structural Information

Molecular Formula

C₁₂H₂₄O₄

SMILES

CCCCC(C(=O)OCCCC)OOCC

InChI

InChI=1S/C12H24O4/c1-4-7-9-11(16-15-6-3)12(13)14-10-8-5-2/h11H,4-10H2,1-3H3

InChIKey

VISLHMUTPUAARK-UHFFFAOYSA-N

Compound name

butyl 2-ethylperoxyhexanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 26
Patents: 232.16747 Da
Monoisotopic Mass: 3.5
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]+	233.174746	157.7
[M+Na]+	255.156688	162.3
[M-H]-	231.160194	157.0
[M+NH4]+	250.201293	175.7
[M+K]+	271.130628	162.7
[M+H-H2O]+	215.164730	151.8
[M+HCOO]-	277.165671	178.8
[M+CH3COO]-	291.181321	193.2
[M+Na-2H]-	253.142136	159.1
[M]+	232.16692142	165.1
[M]-	232.16801858	165.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe