CID 2807693

Maybridge3_001320

Structural Information

Molecular Formula

C₁₀H₁₂N₂O₄S

SMILES

CCOC(=O)CC(=O)NC1=C(SC=C1)C(=O)N

InChI

InChI=1S/C10H12N2O4S/c1-2-16-8(14)5-7(13)12-6-3-4-17-9(6)10(11)15/h3-4H,2,5H2,1H3,(H2,11,15)(H,12,13)

InChIKey

CEGHYOICLJCRTK-UHFFFAOYSA-N

Compound name

ethyl 3-[(2-carbamoylthiophen-3-yl)amino]-3-oxopropanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 9
References: 0
Patents: 256.0518 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]+	257.059076	157.5
[M+Na]+	279.041018	163.1
[M-H]-	255.044524	160.7
[M+NH4]+	274.085623	175.4
[M+K]+	295.014958	161.5
[M+H-H2O]+	239.049060	150.8
[M+HCOO]-	301.050001	176.6
[M+CH3COO]-	315.065651	195.5
[M+Na-2H]-	277.026466	155.7
[M]+	256.05125142	159.9
[M]-	256.05234858	159.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.