CID 10176846

3429-23-0

Structural Information

Molecular Formula

C₁₁H₁₁NO₂S

SMILES

C1=CC=C2C(=C1)C(=CS2)C(CC(=O)O)N

InChI

InChI=1S/C11H11NO2S/c12-9(5-11(13)14)8-6-15-10-4-2-1-3-7(8)10/h1-4,6,9H,5,12H2,(H,13,14)

InChIKey

ZIEXFAWVYRGQRV-UHFFFAOYSA-N

Compound name

3-amino-3-(1-benzothiophen-3-yl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 17
Patents: 221.05106 Da
Monoisotopic Mass: -0.9
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]+	222.05834	145.9
[M+Na]+	244.04028	156.3
[M+NH4]+	239.08488	154.4
[M+K]+	260.01422	150.9
[M-H]-	220.04378	147.7
[M+Na-2H]-	242.02573	150.6
[M]+	221.05051	148.1
[M]-	221.05161	148.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe