CID 427076

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

Structural Information

Molecular Formula
C11H11NO2S
SMILES
C1=CC=C2C(=C1)C(=CS2)CC(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)
InChIKey
GAUUPDQWKHTCAX-UHFFFAOYSA-N
Compound name
2-amino-3-(1-benzothiophen-3-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

525
Patents

221.05106 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.05834 146.6
[M+Na]+ 244.04028 155.0
[M-H]- 220.04378 150.0
[M+NH4]+ 239.08488 167.2
[M+K]+ 260.01422 151.2
[M+H-H2O]+ 204.04832 141.4
[M+HCOO]- 266.04926 164.8
[M+CH3COO]- 280.06491 186.0
[M+Na-2H]- 242.02573 148.6
[M]+ 221.05051 148.5
[M]- 221.05161 148.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe