CID 62583

7-butyloxepan-2-one

Structural Information

Molecular Formula

C₁₀H₁₈O₂

SMILES

CCCCC1CCCCC(=O)O1

InChI

InChI=1S/C10H18O2/c1-2-3-6-9-7-4-5-8-10(11)12-9/h9H,2-8H2,1H3

InChIKey

YKVIWISPFDZYOW-UHFFFAOYSA-N

Compound name

7-butyloxepan-2-one

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 7
References: 3143
Patents: 170.13068 Da
Monoisotopic Mass: 2.8
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]+	171.13796	137.2
[M+Na]+	193.11990	146.0
[M+NH4]+	188.16450	144.7
[M+K]+	209.09384	141.8
[M-H]-	169.12340	139.7
[M+Na-2H]-	191.10535	141.3
[M]+	170.13013	139.1
[M]-	170.13123	139.1

Literature stripe

literature stripe

Patent stripe

patents stripe