CID 82603727

2742652-20-4

Structural Information

Molecular Formula

C₁₀H₉NO₃

SMILES

C1=CC2=C(C=C1C(=O)O)OC(=C2)CN

InChI

InChI=1S/C10H9NO3/c11-5-8-3-6-1-2-7(10(12)13)4-9(6)14-8/h1-4H,5,11H2,(H,12,13)

InChIKey

DEUYNEOIMDANRN-UHFFFAOYSA-N

Compound name

2-(aminomethyl)-1-benzofuran-6-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 191.05824 Da
Monoisotopic Mass: -1.5
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]+	192.065516	137.0
[M+Na]+	214.047458	146.9
[M-H]-	190.050964	141.5
[M+NH4]+	209.092063	157.3
[M+K]+	230.021398	145.0
[M+H-H2O]+	174.055500	131.9
[M+HCOO]-	236.056441	161.2
[M+CH3COO]-	250.072091	181.7
[M+Na-2H]-	212.032906	143.6
[M]+	191.05769142	139.1
[M]-	191.05878858	139.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.