CID 68968644

Isoamyl 4-(2-furan)butyrate

Structural Information

Molecular Formula

C₁₃H₂₀O₃

SMILES

CC(C)CCOC(=O)CCCC1=CC=CO1

InChI

InChI=1S/C13H20O3/c1-11(2)8-10-16-13(14)7-3-5-12-6-4-9-15-12/h4,6,9,11H,3,5,7-8,10H2,1-2H3

InChIKey

RDRMEIURGDBOHW-UHFFFAOYSA-N

Compound name

3-methylbutyl 4-(furan-2-yl)butanoate

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 0
References: 82
Patents: 224.14125 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]+	225.14853	155.1
[M+Na]+	247.13047	160.6
[M-H]-	223.13397	158.7
[M+NH4]+	242.17507	173.7
[M+K]+	263.10441	160.6
[M+H-H2O]+	207.13851	149.1
[M+HCOO]-	269.13945	177.0
[M+CH3COO]-	283.15510	189.6
[M+Na-2H]-	245.11592	157.3
[M]+	224.14070	160.1
[M]-	224.14180	160.1

Literature stripe

literature stripe

Patent stripe

patents stripe