CID 61167

Furfuryl butyrate

Structural Information

Molecular Formula

C₉H₁₂O₃

SMILES

CCCC(=O)OCC1=CC=CO1

InChI

InChI=1S/C9H12O3/c1-2-4-9(10)12-7-8-5-3-6-11-8/h3,5-6H,2,4,7H2,1H3

InChIKey

IXISGRHWGVGCAK-UHFFFAOYSA-N

Compound name

furan-2-ylmethyl butanoate

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 0
References: 223
Patents: 168.07864 Da
Monoisotopic Mass: 1.5
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]+	169.08592	135.3
[M+Na]+	191.06786	142.7
[M-H]-	167.07136	139.5
[M+NH4]+	186.11246	156.2
[M+K]+	207.04180	143.3
[M+H-H2O]+	151.07590	130.0
[M+HCOO]-	213.07684	159.6
[M+CH3COO]-	227.09249	176.7
[M+Na-2H]-	189.05331	141.0
[M]+	168.07809	139.4
[M]-	168.07919	139.4

Literature stripe

literature stripe

Patent stripe

patents stripe