CID 597279

Ethyl 5-acetyl-2-amino-4-methylthiophene-3-carboxylate

Structural Information

Molecular Formula

C₁₀H₁₃NO₃S

SMILES

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

InChI

InChI=1S/C10H13NO3S/c1-4-14-10(13)7-5(2)8(6(3)12)15-9(7)11/h4,11H2,1-3H3

InChIKey

BYBXJRFAEPGDLK-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 14
Patents: 227.06161 Da
Monoisotopic Mass: 2.4
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]+	228.068886	149.8
[M+Na]+	250.050828	158.3
[M-H]-	226.054334	153.8
[M+NH4]+	245.095433	170.1
[M+K]+	266.024768	156.3
[M+H-H2O]+	210.058870	144.4
[M+HCOO]-	272.059811	168.5
[M+CH3COO]-	286.075461	191.3
[M+Na-2H]-	248.036276	147.2
[M]+	227.06106142	153.9
[M]-	227.06215858	153.9

Literature stripe

literature stripe

Patent stripe

patents stripe