CID 5744224

Ethyl 3-hexyloxirane-2-carboxylate

Structural Information

Molecular Formula

C₁₁H₂₀O₃

SMILES

CCCCCCC1C(O1)C(=O)OCC

InChI

InChI=1S/C11H20O3/c1-3-5-6-7-8-9-10(14-9)11(12)13-4-2/h9-10H,3-8H2,1-2H3

InChIKey

QJEOLQOGDDAAIR-UHFFFAOYSA-N

Compound name

ethyl 3-hexyloxirane-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 200.14125 Da
Monoisotopic Mass: 3.1
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]+	201.148526	147.8
[M+Na]+	223.130468	156.1
[M-H]-	199.133974	152.9
[M+NH4]+	218.175073	161.5
[M+K]+	239.104408	155.3
[M+H-H2O]+	183.138510	141.3
[M+HCOO]-	245.139451	169.2
[M+CH3COO]-	259.155101	190.0
[M+Na-2H]-	221.115916	152.0
[M]+	200.14070142	156.0
[M]-	200.14179858	156.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.