CID 61985

Furfuryl octanoate

Structural Information

Molecular Formula

C₁₃H₂₀O₃

SMILES

CCCCCCCC(=O)OCC1=CC=CO1

InChI

InChI=1S/C13H20O3/c1-2-3-4-5-6-9-13(14)16-11-12-8-7-10-15-12/h7-8,10H,2-6,9,11H2,1H3

InChIKey

JNIWCVWKECYDSV-UHFFFAOYSA-N

Compound name

furan-2-ylmethyl octanoate

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 0
References: 213
Patents: 224.14125 Da
Monoisotopic Mass: 3.7
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]+	225.14853	154.4
[M+Na]+	247.13047	160.1
[M-H]-	223.13397	157.8
[M+NH4]+	242.17507	173.1
[M+K]+	263.10441	159.7
[M+H-H2O]+	207.13851	148.3
[M+HCOO]-	269.13945	177.3
[M+CH3COO]-	283.15510	188.7
[M+Na-2H]-	245.11592	157.8
[M]+	224.14070	160.0
[M]-	224.14180	160.0

Literature stripe

literature stripe

Patent stripe

patents stripe