CID 557223

39481-28-2

Structural Information

Molecular Formula

C₁₂H₁₈O₃

SMILES

CCCCCCC(=O)OCC1=CC=CO1

InChI

InChI=1S/C12H18O3/c1-2-3-4-5-8-12(13)15-10-11-7-6-9-14-11/h6-7,9H,2-5,8,10H2,1H3

InChIKey

VZRGLBPRLIGTPE-UHFFFAOYSA-N

Compound name

furan-2-ylmethyl heptanoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 144
Patents: 210.1256 Da
Monoisotopic Mass: 3.2
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]+	211.13288	149.7
[M+Na]+	233.11482	155.8
[M-H]-	209.11832	153.3
[M+NH4]+	228.15942	168.9
[M+K]+	249.08876	155.6
[M+H-H2O]+	193.12286	143.7
[M+HCOO]-	255.12380	172.9
[M+CH3COO]-	269.13945	185.7
[M+Na-2H]-	231.10027	153.7
[M]+	210.12505	154.9
[M]-	210.12615	154.9

Literature stripe

literature stripe

Patent stripe

patents stripe