CID 78536

Ethyl 2-amino-4,5-dimethylthiophene-3-carboxylate

Structural Information

Molecular Formula

C₉H₁₃NO₂S

SMILES

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

InChI

InChI=1S/C9H13NO2S/c1-4-12-9(11)7-5(2)6(3)13-8(7)10/h4,10H2,1-3H3

InChIKey

JYSDXODDWAQWJR-UHFFFAOYSA-N

Compound name

ethyl 2-amino-4,5-dimethylthiophene-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 278
Patents: 199.0667 Da
Monoisotopic Mass: 2.8
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]+	200.07398	142.7
[M+Na]+	222.05592	152.0
[M-H]-	198.05942	146.9
[M+NH4]+	217.10052	164.5
[M+K]+	238.02986	149.7
[M+H-H2O]+	182.06396	137.5
[M+HCOO]-	244.06490	162.4
[M+CH3COO]-	258.08055	186.2
[M+Na-2H]-	220.04137	141.5
[M]+	199.06615	146.3
[M]-	199.06725	146.3

Literature stripe

literature stripe

Patent stripe

patents stripe