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

6
Annotation Hits: 7
References: 3181
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]+	171.137956	132.2
[M+Na]+	193.119898	135.2
[M-H]-	169.123404	136.5
[M+NH4]+	188.164503	149.9
[M+K]+	209.093838	139.4
[M+H-H2O]+	153.127940	127.4
[M+HCOO]-	215.128881	151.1
[M+CH3COO]-	229.144531	181.6
[M+Na-2H]-	191.105346	137.2
[M]+	170.13013142	128.2
[M]-	170.13122858	128.2

Literature stripe

literature stripe

Patent stripe

patents stripe