CID 62963496

Ethyl 2-amino-3-(thiophen-3-yl)propanoate

Structural Information

Molecular Formula

C₉H₁₃NO₂S

SMILES

CCOC(=O)C(CC1=CSC=C1)N

InChI

InChI=1S/C9H13NO2S/c1-2-12-9(11)8(10)5-7-3-4-13-6-7/h3-4,6,8H,2,5,10H2,1H3

InChIKey

MMKQQJNMOQUZNA-UHFFFAOYSA-N

Compound name

ethyl 2-amino-3-thiophen-3-ylpropanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 199.0667 Da
Monoisotopic Mass: 1.2
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]+	200.073976	145.3
[M+Na]+	222.055918	151.7
[M-H]-	198.059424	148.4
[M+NH4]+	217.100523	166.1
[M+K]+	238.029858	149.9
[M+H-H2O]+	182.063960	139.2
[M+HCOO]-	244.064901	164.1
[M+CH3COO]-	258.080551	183.5
[M+Na-2H]-	220.041366	144.8
[M]+	199.06615142	147.2
[M]-	199.06724858	147.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe