CID 13851855

169547-57-3

Structural Information

Molecular Formula

C₁₂H₁₃NO₂S

SMILES

COC(=O)C(CC1=CSC2=CC=CC=C21)N

InChI

InChI=1S/C12H13NO2S/c1-15-12(14)10(13)6-8-7-16-11-5-3-2-4-9(8)11/h2-5,7,10H,6,13H2,1H3

InChIKey

VUVMPTUNNSSQIB-UHFFFAOYSA-N

Compound name

methyl 2-amino-3-(1-benzothiophen-3-yl)propanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 31
Patents: 235.0667 Da
Monoisotopic Mass: 2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	236.07398	151.6
[M+Na]+	258.05592	160.1
[M-H]-	234.05942	156.3
[M+NH4]+	253.10052	172.4
[M+K]+	274.02986	156.9
[M+H-H2O]+	218.06396	145.9
[M+HCOO]-	280.06490	171.0
[M+CH3COO]-	294.08055	190.8
[M+Na-2H]-	256.04137	153.4
[M]+	235.06615	155.5
[M]-	235.06725	155.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe