CID 557222

Furfuryl hexanoate

Structural Information

Molecular Formula

C₁₁H₁₆O₃

SMILES

CCCCCC(=O)OCC1=CC=CO1

InChI

InChI=1S/C11H16O3/c1-2-3-4-7-11(12)14-9-10-6-5-8-13-10/h5-6,8H,2-4,7,9H2,1H3

InChIKey

IBIDUABZZSJJNF-UHFFFAOYSA-N

Compound name

furan-2-ylmethyl hexanoate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 136
Patents: 196.10994 Da
Monoisotopic Mass: 2.6
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]+	197.11722	144.9
[M+Na]+	219.09916	151.4
[M-H]-	195.10266	148.7
[M+NH4]+	214.14376	164.7
[M+K]+	235.07310	151.5
[M+H-H2O]+	179.10720	139.1
[M+HCOO]-	241.10814	168.5
[M+CH3COO]-	255.12379	182.7
[M+Na-2H]-	217.08461	149.4
[M]+	196.10939	149.7
[M]-	196.11049	149.7

Literature stripe

literature stripe

Patent stripe

patents stripe