CID 154878572

2503205-25-0

Structural Information

Molecular Formula
C12H13NO2S
SMILES
C1=CC=C2C(=C1)C=C(S2)CC(CN)C(=O)O
InChI
InChI=1S/C12H13NO2S/c13-7-9(12(14)15)6-10-5-8-3-1-2-4-11(8)16-10/h1-5,9H,6-7,13H2,(H,14,15)
InChIKey
GBVRSSBIFRIIRQ-UHFFFAOYSA-N
Compound name
2-(aminomethyl)-3-(1-benzothiophen-2-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

235.0667 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.073976 151.2
[M+Na]+ 258.055918 159.1
[M-H]- 234.059424 154.4
[M+NH4]+ 253.100523 171.2
[M+K]+ 274.029858 155.0
[M+H-H2O]+ 218.063960 145.7
[M+HCOO]- 280.064901 169.0
[M+CH3COO]- 294.080551 189.0
[M+Na-2H]- 256.041366 152.7
[M]+ 235.06615142 153.3
[M]- 235.06724858 153.3
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

No patent data available for this compound.