CID 602880

43028-63-3

Structural Information

Molecular Formula

C₉H₁₂N₂O₃S

SMILES

CCOC(=O)C1=C(SC(=C1C)C(=O)N)N

InChI

InChI=1S/C9H12N2O3S/c1-3-14-9(13)5-4(2)6(7(10)12)15-8(5)11/h3,11H2,1-2H3,(H2,10,12)

InChIKey

KZNNKLUXBNFFLZ-UHFFFAOYSA-N

Compound name

ethyl 2-amino-5-carbamoyl-4-methylthiophene-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 26
Patents: 228.05687 Da
Monoisotopic Mass: 1.6
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]+	229.06415	149.7
[M+Na]+	251.04609	157.6
[M-H]-	227.04959	153.1
[M+NH4]+	246.09069	169.2
[M+K]+	267.02003	155.3
[M+H-H2O]+	211.05413	143.7
[M+HCOO]-	273.05507	169.0
[M+CH3COO]-	287.07072	192.9
[M+Na-2H]-	249.03154	147.0
[M]+	228.05632	151.5
[M]-	228.05742	151.5

Literature stripe

literature stripe

Patent stripe

patents stripe