CID 86736

Alpha-hexyl-gamma-butyrolactone

Structural Information

Molecular Formula

C₁₀H₁₈O₂

SMILES

CCCCCCC1CCOC1=O

InChI

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

InChIKey

IBVDLVUXSDSVQF-UHFFFAOYSA-N

Compound name

3-hexyloxolan-2-one

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 1
References: 502
Patents: 170.13068 Da
Monoisotopic Mass: 3.3
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	139.4
[M+Na]+	193.11990	145.5
[M-H]-	169.12340	142.9
[M+NH4]+	188.16450	160.4
[M+K]+	209.09384	145.2
[M+H-H2O]+	153.12794	134.3
[M+HCOO]-	215.12888	161.1
[M+CH3COO]-	229.14453	179.4
[M+Na-2H]-	191.10535	143.2
[M]+	170.13013	140.6
[M]-	170.13123	140.6

Literature stripe

literature stripe

Patent stripe

patents stripe