CID 433021

Ethyl 3-(aminomethyl)-1-benzofuran-2-carboxylate hydrochloride

Structural Information

Molecular Formula

C₁₂H₁₃NO₃

SMILES

CCOC(=O)C1=C(C2=CC=CC=C2O1)CN

InChI

InChI=1S/C12H13NO3/c1-2-15-12(14)11-9(7-13)8-5-3-4-6-10(8)16-11/h3-6H,2,7,13H2,1H3

InChIKey

SWZMVJIGYDOJCN-UHFFFAOYSA-N

Compound name

ethyl 3-(aminomethyl)-1-benzofuran-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 219.08954 Da
Monoisotopic Mass: 1.7
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]+	220.096816	146.5
[M+Na]+	242.078758	156.0
[M-H]-	218.082264	152.1
[M+NH4]+	237.123363	166.4
[M+K]+	258.052698	154.6
[M+H-H2O]+	202.086800	140.7
[M+HCOO]-	264.087741	171.5
[M+CH3COO]-	278.103391	189.5
[M+Na-2H]-	240.064206	152.4
[M]+	219.08899142	151.1
[M]-	219.09008858	151.1

Literature stripe

literature stripe

Patent stripe

patents stripe