CID 75457

2400-59-1

Structural Information

Molecular Formula

C₁₂H₂₂O₄

SMILES

CCCCCC(=O)OOC(=O)CCCCC

InChI

InChI=1S/C12H22O4/c1-3-5-7-9-11(13)15-16-12(14)10-8-6-4-2/h3-10H2,1-2H3

InChIKey

VLAGSAGYAIGJSU-UHFFFAOYSA-N

Compound name

hexanoyl hexaneperoxoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1069
Patents: 230.15181 Da
Monoisotopic Mass: 4.0
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]+	231.159086	156.4
[M+Na]+	253.141028	161.4
[M-H]-	229.144534	155.9
[M+NH4]+	248.185633	174.6
[M+K]+	269.114968	161.3
[M+H-H2O]+	213.149070	150.6
[M+HCOO]-	275.150011	177.7
[M+CH3COO]-	289.165661	191.0
[M+Na-2H]-	251.126476	157.9
[M]+	230.15126142	162.9
[M]-	230.15235858	162.9

Literature stripe

literature stripe

Patent stripe

patents stripe