CID 11446392

4-ethyl-caprolactone

Structural Information

Molecular Formula

C₈H₁₄O₂

SMILES

CCC1CCC(=O)OCC1

InChI

InChI=1S/C8H14O2/c1-2-7-3-4-8(9)10-6-5-7/h7H,2-6H2,1H3

InChIKey

NXXGFOJIOQXPDY-UHFFFAOYSA-N

Compound name

5-ethyloxepan-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 110
Patents: 142.09938 Da
Monoisotopic Mass: 1.9
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]+	143.106656	123.1
[M+Na]+	165.088598	127.0
[M-H]-	141.092104	127.8
[M+NH4]+	160.133203	141.9
[M+K]+	181.062538	131.6
[M+H-H2O]+	125.096640	118.8
[M+HCOO]-	187.097581	142.7
[M+CH3COO]-	201.113231	175.9
[M+Na-2H]-	163.074046	129.2
[M]+	142.09883142	118.4
[M]-	142.09992858	118.4

Literature stripe

literature stripe

Patent stripe

patents stripe