CID 7362

Furfural

Structural Information

Molecular Formula

C₅H₄O₂

SMILES

C1=COC(=C1)C=O

InChI

InChI=1S/C5H4O2/c6-4-5-2-1-3-7-5/h1-4H

InChIKey

HYBBIBNJHNGZAN-UHFFFAOYSA-N

Compound name

furan-2-carbaldehyde

Related CIDs

2D Structure

compound 2d structure

11
Annotation Hits: 2867
References: 118084
Patents: 96.021126 Da
Monoisotopic Mass: 0.4
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]+	97.028402	112.1
[M+Na]+	119.01034	121.5
[M-H]-	95.013850	116.9
[M+NH4]+	114.05495	136.0
[M+K]+	134.98428	122.3
[M+H-H2O]+	79.018386	107.7
[M+HCOO]-	141.01933	138.5
[M+CH3COO]-	155.03498	162.4
[M+Na-2H]-	116.99579	121.3
[M]+	96.020577	114.1
[M]-	96.021675	114.1

Literature stripe

literature stripe

Patent stripe

patents stripe