CID 521132

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

Structural Information

Molecular Formula

C₈H₁₁NO₂S

SMILES

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

InChI

InChI=1S/C8H11NO2S/c1-3-11-8(10)6-5(2)4-12-7(6)9/h4H,3,9H2,1-2H3

InChIKey

ILYCZKOBLRJJSW-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 458
Patents: 185.05106 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]+	186.058336	138.9
[M+Na]+	208.040278	147.7
[M-H]-	184.043784	142.9
[M+NH4]+	203.084883	160.9
[M+K]+	224.014218	145.7
[M+H-H2O]+	168.048320	133.6
[M+HCOO]-	230.049261	159.0
[M+CH3COO]-	244.064911	182.0
[M+Na-2H]-	206.025726	138.8
[M]+	185.05051142	141.8
[M]-	185.05160858	141.8

Literature stripe

literature stripe

Patent stripe

patents stripe