CID 642139

42061-89-2

Structural Information

Molecular Formula

SMILES

C1=C(OC(=C1)C#N)C=O

InChI

InChI=1S/C6H3NO2/c7-3-5-1-2-6(4-8)9-5/h1-2,4H

InChIKey

PUQKOVRPNHYQIY-UHFFFAOYSA-N

Compound name

5-formylfuran-2-carbonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 78
Patents: 121.01638 Da
Monoisotopic Mass: 0.8
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]+	122.02366	119.1
[M+Na]+	144.00560	131.0
[M-H]-	120.00910	123.4
[M+NH4]+	139.05020	139.8
[M+K]+	159.97954	130.0
[M+H-H2O]+	104.01364	107.6
[M+HCOO]-	166.01458	141.3
[M+CH3COO]-	180.03023	181.4
[M+Na-2H]-	141.99105	126.7
[M]+	121.01583	116.6
[M]-	121.01693	116.6

Literature stripe

literature stripe

Patent stripe

patents stripe