CID 32334

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

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

22
Patents

237.04596 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.05324 149.5
[M+Na]+ 260.03518 158.0
[M-H]- 236.03868 151.7
[M+NH4]+ 255.07978 168.8
[M+K]+ 276.00912 153.9
[M+H-H2O]+ 220.04322 144.5
[M+HCOO]- 282.04416 166.3
[M+CH3COO]- 296.05981 187.0
[M+Na-2H]- 258.02063 150.6
[M]+ 237.04541 151.3
[M]- 237.04651 151.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe