CID 12174

3-(2-furyl)acrylaldehyde

Structural Information

Molecular Formula

C₇H₆O₂

SMILES

C1=COC(=C1)C=CC=O

InChI

InChI=1S/C7H6O2/c8-5-1-3-7-4-2-6-9-7/h1-6H

InChIKey

VZIRCHXYMBFNFD-UHFFFAOYSA-N

Compound name

3-(furan-2-yl)prop-2-enal

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 4
References: 2335
Patents: 122.03678 Da
Monoisotopic Mass: 1.1
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]+	123.04406	120.7
[M+Na]+	145.02600	129.6
[M-H]-	121.02950	125.2
[M+NH4]+	140.07060	143.5
[M+K]+	160.99994	129.2
[M+H-H2O]+	105.03404	116.0
[M+HCOO]-	167.03498	146.6
[M+CH3COO]-	181.05063	166.9
[M+Na-2H]-	143.01145	128.8
[M]+	122.03623	122.6
[M]-	122.03733	122.6

Literature stripe

literature stripe

Patent stripe

patents stripe