CID 12777099

4687-24-5

Structural Information

Molecular Formula

C₁₀H₈O₃

SMILES

COC(=O)C1=COC2=CC=CC=C21

InChI

InChI=1S/C10H8O3/c1-12-10(11)8-6-13-9-5-3-2-4-7(8)9/h2-6H,1H3

InChIKey

JBZWEVLMFYQKKZ-UHFFFAOYSA-N

Compound name

methyl 1-benzofuran-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 63
Patents: 176.04735 Da
Monoisotopic Mass: 2.2
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]+	177.054626	132.0
[M+Na]+	199.036568	142.5
[M-H]-	175.040074	138.3
[M+NH4]+	194.081173	154.1
[M+K]+	215.010508	142.0
[M+H-H2O]+	159.044610	127.1
[M+HCOO]-	221.045551	157.5
[M+CH3COO]-	235.061201	178.0
[M+Na-2H]-	197.022016	140.5
[M]+	176.04680142	137.3
[M]-	176.04789858	137.3

Literature stripe

literature stripe

Patent stripe

patents stripe