CID 112656

63450-32-8

Structural Information

Molecular Formula

C₁₀H₁₈O₂

SMILES

CCCCCCC1CC(=O)OC1

InChI

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

InChIKey

BAKYERABTYQIGZ-UHFFFAOYSA-N

Compound name

4-hexyloxolan-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 306
Patents: 170.13068 Da
Monoisotopic Mass: 3.1
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	139.4
[M+Na]+	193.119898	145.5
[M-H]-	169.123404	142.9
[M+NH4]+	188.164503	160.4
[M+K]+	209.093838	145.2
[M+H-H2O]+	153.127940	134.3
[M+HCOO]-	215.128881	161.1
[M+CH3COO]-	229.144531	179.4
[M+Na-2H]-	191.105346	143.2
[M]+	170.13013142	140.6
[M]-	170.13122858	140.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe