CID 61341

4265-16-1

Structural Information

Molecular Formula

C₉H₆O₂

SMILES

C1=CC=C2C(=C1)C=C(O2)C=O

InChI

InChI=1S/C9H6O2/c10-6-8-5-7-3-1-2-4-9(7)11-8/h1-6H

InChIKey

ADDZHRRCUWNSCS-UHFFFAOYSA-N

Compound name

1-benzofuran-2-carbaldehyde

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 8
References: 4242
Patents: 146.03677 Da
Monoisotopic Mass: 2.3
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]+	147.044046	123.1
[M+Na]+	169.025988	134.4
[M-H]-	145.029494	129.4
[M+NH4]+	164.070593	146.5
[M+K]+	184.999928	133.1
[M+H-H2O]+	129.034030	118.5
[M+HCOO]-	191.034971	149.7
[M+CH3COO]-	205.050621	172.7
[M+Na-2H]-	167.011436	133.4
[M]+	146.03622142	127.3
[M]-	146.03731858	127.3

Literature stripe

literature stripe

Patent stripe

patents stripe