CID 12394139

4687-25-6

Structural Information

Molecular Formula

C₉H₆O₂

SMILES

C1=CC=C2C(=C1)C(=CO2)C=O

InChI

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

InChIKey

XUMWJQJGCFTJOE-UHFFFAOYSA-N

Compound name

1-benzofuran-3-carbaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 401
Patents: 146.03677 Da
Monoisotopic Mass: 1.8
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]+	147.04405	123.1
[M+Na]+	169.02599	134.4
[M-H]-	145.02949	129.4
[M+NH4]+	164.07059	146.5
[M+K]+	184.99993	133.1
[M+H-H2O]+	129.03403	118.5
[M+HCOO]-	191.03497	149.7
[M+CH3COO]-	205.05062	172.7
[M+Na-2H]-	167.01144	133.4
[M]+	146.03622	127.3
[M]-	146.03732	127.3

Literature stripe

literature stripe

Patent stripe

patents stripe