CID 21117724

Schembl891323

Structural Information

Molecular Formula

C₁₃H₂₆O₄

SMILES

CCCCC(C(=O)OC(C)(C)CC)OOCC

InChI

InChI=1S/C13H26O4/c1-6-9-10-11(17-15-8-3)12(14)16-13(4,5)7-2/h11H,6-10H2,1-5H3

InChIKey

QCMBTAMIQLKWNT-UHFFFAOYSA-N

Compound name

2-methylbutan-2-yl 2-ethylperoxyhexanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 52
Patents: 246.1831 Da
Monoisotopic Mass: 3.8
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]+	247.190376	161.4
[M+Na]+	269.172318	166.1
[M-H]-	245.175824	160.9
[M+NH4]+	264.216923	179.0
[M+K]+	285.146258	166.8
[M+H-H2O]+	229.180360	156.1
[M+HCOO]-	291.181301	180.7
[M+CH3COO]-	305.196951	196.6
[M+Na-2H]-	267.157766	163.3
[M]+	246.18255142	168.8
[M]-	246.18364858	168.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe