CID 3399457

Ethyl 2-amino-5-propylthiophene-3-carboxylate

Structural Information

Molecular Formula

C₁₀H₁₅NO₂S

SMILES

CCCC1=CC(=C(S1)N)C(=O)OCC

InChI

InChI=1S/C10H15NO2S/c1-3-5-7-6-8(9(11)14-7)10(12)13-4-2/h6H,3-5,11H2,1-2H3

InChIKey

LSUJHERAEYXQKQ-UHFFFAOYSA-N

Compound name

ethyl 2-amino-5-propylthiophene-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 57
Patents: 213.08235 Da
Monoisotopic Mass: 3.2
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]+	214.08963	147.9
[M+Na]+	236.07157	155.9
[M-H]-	212.07507	151.5
[M+NH4]+	231.11617	168.8
[M+K]+	252.04551	153.4
[M+H-H2O]+	196.07961	142.2
[M+HCOO]-	258.08055	167.4
[M+CH3COO]-	272.09620	188.0
[M+Na-2H]-	234.05702	146.8
[M]+	213.08180	151.5
[M]-	213.08290	151.5

Literature stripe

literature stripe

Patent stripe

patents stripe