CID 2764295

227597-67-3

Structural Information

Molecular Formula

C₈H₁₁NO₂S

SMILES

COC(=O)CC(C1=CC=CS1)N

InChI

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

InChIKey

AJNFOBUKNGRRKH-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 34
Patents: 185.05106 Da
Monoisotopic Mass: 0.4
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	140.8
[M+Na]+	208.04028	147.6
[M-H]-	184.04378	144.1
[M+NH4]+	203.08488	162.1
[M+K]+	224.01422	146.1
[M+H-H2O]+	168.04832	134.9
[M+HCOO]-	230.04926	159.9
[M+CH3COO]-	244.06491	180.5
[M+Na-2H]-	206.02573	140.8
[M]+	185.05051	142.3
[M]-	185.05161	142.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe