CID 237332

5-hydroxymethylfurfural

Structural Information

Molecular Formula

C₆H₆O₃

SMILES

C1=C(OC(=C1)C=O)CO

InChI

InChI=1S/C6H6O3/c7-3-5-1-2-6(4-8)9-5/h1-3,8H,4H2

InChIKey

NOEGNKMFWQHSLB-UHFFFAOYSA-N

Compound name

5-(hydroxymethyl)furan-2-carbaldehyde

Related CIDs

2D Structure

compound 2d structure

10
Annotation Hits: 1500
References: 26252
Patents: 126.03169 Da
Monoisotopic Mass: -0.6
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]+	127.03897	120.1
[M+Na]+	149.02091	129.4
[M-H]-	125.02441	123.6
[M+NH4]+	144.06551	142.3
[M+K]+	164.99485	129.4
[M+H-H2O]+	109.02895	115.7
[M+HCOO]-	171.02989	144.8
[M+CH3COO]-	185.04554	165.9
[M+Na-2H]-	147.00636	127.6
[M]+	126.03114	122.3
[M]-	126.03224	122.3

Literature stripe

literature stripe

Patent stripe

patents stripe