CID 11409

Butyl 2-furoate

Structural Information

Molecular Formula

C₉H₁₂O₃

SMILES

CCCCOC(=O)C1=CC=CO1

InChI

InChI=1S/C9H12O3/c1-2-3-6-12-9(10)8-5-4-7-11-8/h4-5,7H,2-3,6H2,1H3

InChIKey

PAMQYEWNNPDBLM-UHFFFAOYSA-N

Compound name

butyl furan-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 0
References: 342
Patents: 168.07864 Da
Monoisotopic Mass: 2.4
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	135.3
[M+Na]+	191.067858	142.7
[M-H]-	167.071364	139.5
[M+NH4]+	186.112463	156.2
[M+K]+	207.041798	143.3
[M+H-H2O]+	151.075900	130.0
[M+HCOO]-	213.076841	159.6
[M+CH3COO]-	227.092491	176.7
[M+Na-2H]-	189.053306	141.0
[M]+	168.07809142	139.4
[M]-	168.07918858	139.4

Literature stripe

literature stripe

Patent stripe

patents stripe