CID 13352703

10038-16-1

Structural Information

Molecular Formula

C₁₉H₃₂O₃

SMILES

CCCCCCC1=CC=C(O1)CCCCCCCC(=O)OC

InChI

InChI=1S/C19H32O3/c1-3-4-5-9-12-17-15-16-18(22-17)13-10-7-6-8-11-14-19(20)21-2/h15-16H,3-14H2,1-2H3

InChIKey

ZZSFTHVENQKCDJ-UHFFFAOYSA-N

Compound name

methyl 8-(5-hexylfuran-2-yl)octanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 308.23514 Da
Monoisotopic Mass: 6.3
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]+	309.242416	182.0
[M+Na]+	331.224358	186.0
[M-H]-	307.227864	184.6
[M+NH4]+	326.268963	197.5
[M+K]+	347.198298	184.0
[M+H-H2O]+	291.232400	174.9
[M+HCOO]-	353.233341	202.8
[M+CH3COO]-	367.248991	207.8
[M+Na-2H]-	329.209806	181.5
[M]+	308.23459142	190.1
[M]-	308.23568858	190.1

Literature stripe

literature stripe

Patent stripe

patents stripe