CID 80702536

Methyl 2-amino-3-(1-benzofuran-3-yl)propanoate hydrochloride

Structural Information

Molecular Formula

C₁₂H₁₃NO₃

SMILES

COC(=O)C(CC1=COC2=CC=CC=C21)N

InChI

InChI=1S/C12H13NO3/c1-15-12(14)10(13)6-8-7-16-11-5-3-2-4-9(8)11/h2-5,7,10H,6,13H2,1H3

InChIKey

MPYGEECXPWVAOP-UHFFFAOYSA-N

Compound name

methyl 2-amino-3-(1-benzofuran-3-yl)propanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 219.08954 Da
Monoisotopic Mass: 1.6
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	147.4
[M+Na]+	242.078758	155.7
[M-H]-	218.082264	152.7
[M+NH4]+	237.123363	166.9
[M+K]+	258.052698	154.7
[M+H-H2O]+	202.086800	141.5
[M+HCOO]-	264.087741	171.4
[M+CH3COO]-	278.103391	189.2
[M+Na-2H]-	240.064206	152.7
[M]+	219.08899142	150.9
[M]-	219.09008858	150.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.