CID 136938

1199-07-1

Structural Information

Molecular Formula

C₁₀H₈O₂

SMILES

CC1=C(OC2=CC=CC=C12)C=O

InChI

InChI=1S/C10H8O2/c1-7-8-4-2-3-5-9(8)12-10(7)6-11/h2-6H,1H3

InChIKey

UBJKHRKGYBTDIA-UHFFFAOYSA-N

Compound name

3-methyl-1-benzofuran-2-carbaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 121
Patents: 160.05243 Da
Monoisotopic Mass: 2.5
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]+	161.05971	127.6
[M+Na]+	183.04165	139.3
[M-H]-	159.04515	134.1
[M+NH4]+	178.08625	150.7
[M+K]+	199.01559	137.8
[M+H-H2O]+	143.04969	123.0
[M+HCOO]-	205.05063	153.8
[M+CH3COO]-	219.06628	176.9
[M+Na-2H]-	181.02710	136.6
[M]+	160.05188	132.5
[M]-	160.05298	132.5

Literature stripe

literature stripe

Patent stripe

patents stripe