CID 90169405

Schembl15732304

Structural Information

Molecular Formula

C₁₃H₂₈O₂

SMILES

CCCCCCCCCCCOOCC

InChI

InChI=1S/C13H28O2/c1-3-5-6-7-8-9-10-11-12-13-15-14-4-2/h3-13H2,1-2H3

InChIKey

MUYAHFQMTDMGCA-UHFFFAOYSA-N

Compound name

1-ethylperoxyundecane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 216.20892 Da
Monoisotopic Mass: 5.5
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]+	217.216196	157.0
[M+Na]+	239.198138	161.4
[M-H]-	215.201644	156.0
[M+NH4]+	234.242743	175.9
[M+K]+	255.172078	160.3
[M+H-H2O]+	199.206180	151.1
[M+HCOO]-	261.207121	179.0
[M+CH3COO]-	275.222771	192.4
[M+Na-2H]-	237.183586	160.4
[M]+	216.20837142	164.0
[M]-	216.20946858	164.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe