CID 11970620

Oxiranylmethyl 2-ethylhexanoate

Structural Information

Molecular Formula

C₁₁H₂₀O₃

SMILES

CCCCC(CC)C(=O)OCC1CO1

InChI

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

InChIKey

CZKVZZHFMXVDHP-UHFFFAOYSA-N

Compound name

oxiran-2-ylmethyl 2-ethylhexanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 474
Patents: 200.14125 Da
Monoisotopic Mass: 2.6
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	148.2
[M+Na]+	223.130468	155.3
[M-H]-	199.133974	153.0
[M+NH4]+	218.175073	161.5
[M+K]+	239.104408	155.0
[M+H-H2O]+	183.138510	141.5
[M+HCOO]-	245.139451	168.7
[M+CH3COO]-	259.155101	189.7
[M+Na-2H]-	221.115916	151.9
[M]+	200.14070142	155.4
[M]-	200.14179858	155.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe