CID 92931

Refchem:925700

Structural Information

Molecular Formula

C₁₉H₃₆O₃

SMILES

CCCCCCCCC(CCCCCC1CO1)CC(=O)OC

InChI

InChI=1S/C19H36O3/c1-3-4-5-6-7-9-12-17(15-19(20)21-2)13-10-8-11-14-18-16-22-18/h17-18H,3-16H2,1-2H3

InChIKey

WUWVZKSSNMWLCB-UHFFFAOYSA-N

Compound name

methyl 3-[5-(oxiran-2-yl)pentyl]undecanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 0
Patents: 312.26645 Da
Monoisotopic Mass: 6.7
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]+	313.273726	182.5
[M+Na]+	335.255668	186.4
[M-H]-	311.259174	185.7
[M+NH4]+	330.300273	191.5
[M+K]+	351.229608	184.1
[M+H-H2O]+	295.263710	174.5
[M+HCOO]-	357.264651	200.5
[M+CH3COO]-	371.280301	212.4
[M+Na-2H]-	333.241116	182.1
[M]+	312.26590142	192.6
[M]-	312.26699858	192.6

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.