CID 819623

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

Structural Information

Molecular Formula

C₈H₁₁NO₂S

SMILES

CC1=C(SC(=C1C(=O)OC)N)C

InChI

InChI=1S/C8H11NO2S/c1-4-5(2)12-7(9)6(4)8(10)11-3/h9H2,1-3H3

InChIKey

MZBOBUPJGXDOFT-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 50
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	138.1
[M+Na]+	208.040278	147.8
[M-H]-	184.043784	142.5
[M+NH4]+	203.084883	160.5
[M+K]+	224.014218	145.8
[M+H-H2O]+	168.048320	133.1
[M+HCOO]-	230.049261	158.2
[M+CH3COO]-	244.064911	183.2
[M+Na-2H]-	206.025726	137.5
[M]+	185.05051142	141.4
[M]-	185.05160858	141.4

Literature stripe

literature stripe

Patent stripe

patents stripe