CID 5748741

(tetrahydrofurfuryl)amylcarbinyl acetate

Structural Information

Molecular Formula

C₁₃H₂₀O₃

SMILES

CCCCC[C@H](COC(=O)C)C1=CC=CO1

InChI

InChI=1S/C13H20O3/c1-3-4-5-7-12(10-16-11(2)14)13-8-6-9-15-13/h6,8-9,12H,3-5,7,10H2,1-2H3/t12-/m1/s1

InChIKey

QRLQCSMQOYWRTA-GFCCVEGCSA-N

Compound name

[(2R)-2-(furan-2-yl)heptyl] acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 224.14125 Da
Monoisotopic Mass: 3.5
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]+	225.148526	155.1
[M+Na]+	247.130468	160.6
[M-H]-	223.133974	158.7
[M+NH4]+	242.175073	173.7
[M+K]+	263.104408	160.6
[M+H-H2O]+	207.138510	149.1
[M+HCOO]-	269.139451	177.0
[M+CH3COO]-	283.155101	189.6
[M+Na-2H]-	245.115916	157.3
[M]+	224.14070142	160.1
[M]-	224.14179858	160.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.