CID 13961460

98593-56-7

Structural Information

Molecular Formula

C₈H₁₁NO₂S

SMILES

COC(=O)C(CC1=CC=CS1)N

InChI

InChI=1S/C8H11NO2S/c1-11-8(10)7(9)5-6-3-2-4-12-6/h2-4,7H,5,9H2,1H3

InChIKey

PNFKFTGEDLBMPB-UHFFFAOYSA-N

Compound name

methyl 2-amino-3-thiophen-2-ylpropanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 61
Patents: 185.05106 Da
Monoisotopic Mass: 0.9
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]+	186.05834	140.3
[M+Na]+	208.04028	148.5
[M+NH4]+	203.08488	148.2
[M+K]+	224.01422	144.0
[M-H]-	184.04378	141.2
[M+Na-2H]-	206.02573	143.8
[M]+	185.05051	141.8
[M]-	185.05161	141.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe