CID 150953

3-bbta

Structural Information

Molecular Formula

C₁₁H₁₁NO₂S

SMILES

C1=CC=C2C(=C1)C(=CS2)C[C@@H](C(=O)O)N

InChI

InChI=1S/C11H11NO2S/c12-9(11(13)14)5-7-6-15-10-4-2-1-3-8(7)10/h1-4,6,9H,5,12H2,(H,13,14)/t9-/m0/s1

InChIKey

GAUUPDQWKHTCAX-VIFPVBQESA-N

Compound name

(2S)-2-amino-3-(1-benzothiophen-3-yl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 1743
Patents: 221.05106 Da
Monoisotopic Mass: -0.2
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]+	222.058336	146.6
[M+Na]+	244.040278	155.0
[M-H]-	220.043784	150.0
[M+NH4]+	239.084883	167.2
[M+K]+	260.014218	151.2
[M+H-H2O]+	204.048320	141.4
[M+HCOO]-	266.049261	164.8
[M+CH3COO]-	280.064911	186.0
[M+Na-2H]-	242.025726	148.6
[M]+	221.05051142	148.5
[M]-	221.05160858	148.5

Literature stripe

literature stripe

Patent stripe

patents stripe