CID 80454

Furfuryl isobutyrate

Structural Information

Molecular Formula

C₉H₁₂O₃

SMILES

CC(C)C(=O)OCC1=CC=CO1

InChI

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

InChIKey

SZWUNATWHPNXKD-UHFFFAOYSA-N

Compound name

furan-2-ylmethyl 2-methylpropanoate

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 0
References: 30
Patents: 168.07864 Da
Monoisotopic Mass: 1.8
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]+	169.085916	135.8
[M+Na]+	191.067858	143.0
[M-H]-	167.071364	140.1
[M+NH4]+	186.112463	156.7
[M+K]+	207.041798	144.1
[M+H-H2O]+	151.075900	130.6
[M+HCOO]-	213.076841	159.1
[M+CH3COO]-	227.092491	177.6
[M+Na-2H]-	189.053306	140.3
[M]+	168.07809142	139.3
[M]-	168.07918858	139.3

Literature stripe

literature stripe

Patent stripe

patents stripe