CID 32334

24358-04-1

Structural Information

Molecular Formula

C₁₁H₁₁NO₃S

SMILES

C1=CC2=C(C=C1O)C(=CS2)CC(C(=O)O)N

InChI

InChI=1S/C11H11NO3S/c12-9(11(14)15)3-6-5-16-10-2-1-7(13)4-8(6)10/h1-2,4-5,9,13H,3,12H2,(H,14,15)

InChIKey

CYQIJIXKWGWTKJ-UHFFFAOYSA-N

Compound name

2-amino-3-(5-hydroxy-1-benzothiophen-3-yl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 23
Patents: 237.04596 Da
Monoisotopic Mass: -0.7
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]+	238.053236	149.5
[M+Na]+	260.035178	158.0
[M-H]-	236.038684	151.7
[M+NH4]+	255.079783	168.8
[M+K]+	276.009118	153.9
[M+H-H2O]+	220.043220	144.5
[M+HCOO]-	282.044161	166.3
[M+CH3COO]-	296.059811	187.0
[M+Na-2H]-	258.020626	150.6
[M]+	237.04541142	151.3
[M]-	237.04650858	151.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe