CID 102914

Alpha-heptyl-gamma-butyrolactone

Structural Information

Molecular Formula

C₁₁H₂₀O₂

SMILES

CCCCCCCC1CCOC1=O

InChI

InChI=1S/C11H20O2/c1-2-3-4-5-6-7-10-8-9-13-11(10)12/h10H,2-9H2,1H3

InChIKey

ABQLAMJAQZFPJI-UHFFFAOYSA-N

Compound name

3-heptyloxolan-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1374
Patents: 184.14633 Da
Monoisotopic Mass: 3.8
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]+	185.15361	143.9
[M+Na]+	207.13555	153.5
[M+NH4]+	202.18015	151.8
[M+K]+	223.10949	149.0
[M-H]-	183.13905	146.0
[M+Na-2H]-	205.12100	146.6
[M]+	184.14578	145.6
[M]-	184.14688	145.6

Literature stripe

literature stripe

Patent stripe

patents stripe