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]+ 236.07398 151.2
[M+Na]+ 258.05592 159.1
[M-H]- 234.05942 154.4
[M+NH4]+ 253.10052 171.2
[M+K]+ 274.02986 155.0
[M+H-H2O]+ 218.06396 145.7
[M+HCOO]- 280.06490 169.0
[M+CH3COO]- 294.08055 189.0
[M+Na-2H]- 256.04137 152.7
[M]+ 235.06615 153.3
[M]- 235.06725 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.