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

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

No literature data available for this compound.

Patent stripe

patents stripe