CID 3842192

Ns00018506

Structural Information

Molecular Formula

C₁₄H₁₈N₂O₅S

SMILES

CCOC(=O)C(=CNCC1=CC=CS1)C(=O)NC(=O)OCC

InChI

InChI=1S/C14H18N2O5S/c1-3-20-13(18)11(12(17)16-14(19)21-4-2)9-15-8-10-6-5-7-22-10/h5-7,9,15H,3-4,8H2,1-2H3,(H,16,17,19)

InChIKey

XAZGMMONDHDTKZ-UHFFFAOYSA-N

Compound name

ethyl 2-(ethoxycarbonylcarbamoyl)-3-(thiophen-2-ylmethylamino)prop-2-enoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 0
Patents: 326.09363 Da
Monoisotopic Mass: 3.1
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]+	327.100906	178.5
[M+Na]+	349.082848	181.5
[M-H]-	325.086354	181.3
[M+NH4]+	344.127453	193.5
[M+K]+	365.056788	179.9
[M+H-H2O]+	309.090890	170.9
[M+HCOO]-	371.091831	196.4
[M+CH3COO]-	385.107481	207.0
[M+Na-2H]-	347.068296	175.7
[M]+	326.09308142	182.9
[M]-	326.09417858	182.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.