CID 66470239

1-(oxepan-4-yl)ethan-1-one

Structural Information

Molecular Formula

C₈H₁₄O₂

SMILES

CC(=O)C1CCCOCC1

InChI

InChI=1S/C8H14O2/c1-7(9)8-3-2-5-10-6-4-8/h8H,2-6H2,1H3

InChIKey

RXWYNPMZYZZPRY-UHFFFAOYSA-N

Compound name

1-(oxepan-4-yl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 142.09938 Da
Monoisotopic Mass: 0.6
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]+	143.106656	123.6
[M+Na]+	165.088598	126.3
[M-H]-	141.092104	128.0
[M+NH4]+	160.133203	142.0
[M+K]+	181.062538	131.4
[M+H-H2O]+	125.096640	119.1
[M+HCOO]-	187.097581	142.2
[M+CH3COO]-	201.113231	175.7
[M+Na-2H]-	163.074046	129.1
[M]+	142.09883142	117.9
[M]-	142.09992858	117.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe