CID 61984

Hexyl 2-furoate

Structural Information

Molecular Formula

C₁₁H₁₆O₃

SMILES

CCCCCCOC(=O)C1=CC=CO1

InChI

InChI=1S/C11H16O3/c1-2-3-4-5-8-14-11(12)10-7-6-9-13-10/h6-7,9H,2-5,8H2,1H3

InChIKey

KMLFVAGUWNPADU-UHFFFAOYSA-N

Compound name

hexyl furan-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 0
References: 263
Patents: 196.10994 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]+	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