CID 2795615

Oprea1_589220

Structural Information

Molecular Formula

C₁₃H₁₄N₂O₂S

SMILES

CCOC(=O)C1=C(SC=C1C2=NC=C(C=C2)C)N

InChI

InChI=1S/C13H14N2O2S/c1-3-17-13(16)11-9(7-18-12(11)14)10-5-4-8(2)6-15-10/h4-7H,3,14H2,1-2H3

InChIKey

MWZRONMSADSEKO-UHFFFAOYSA-N

Compound name

ethyl 2-amino-4-(5-methyl-2-pyridinyl)thiophene-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 9
Patents: 262.0776 Da
Monoisotopic Mass: 3.0
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]+	263.084876	158.7
[M+Na]+	285.066818	167.9
[M-H]-	261.070324	164.7
[M+NH4]+	280.111423	176.4
[M+K]+	301.040758	163.9
[M+H-H2O]+	245.074860	151.6
[M+HCOO]-	307.075801	177.8
[M+CH3COO]-	321.091451	196.4
[M+Na-2H]-	283.052266	158.0
[M]+	262.07705142	162.0
[M]-	262.07814858	162.0

Literature stripe

literature stripe

Patent stripe

patents stripe