CID 706051

378196-87-3

Structural Information

Molecular Formula

C₁₂H₁₃NO₃S

SMILES

CCOC(=O)C1=C(SC=C1C2=CC=C(O2)C)N

InChI

InChI=1S/C12H13NO3S/c1-3-15-12(14)10-8(6-17-11(10)13)9-5-4-7(2)16-9/h4-6H,3,13H2,1-2H3

InChIKey

BGFHMNNBBDLFDU-UHFFFAOYSA-N

Compound name

ethyl 2-amino-4-(5-methylfuran-2-yl)thiophene-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 0
Patents: 251.06161 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]+	252.068886	155.9
[M+Na]+	274.050828	166.5
[M-H]-	250.054334	164.8
[M+NH4]+	269.095433	176.1
[M+K]+	290.024768	164.6
[M+H-H2O]+	234.058870	150.7
[M+HCOO]-	296.059811	178.2
[M+CH3COO]-	310.075461	192.9
[M+Na-2H]-	272.036276	155.3
[M]+	251.06106142	162.7
[M]-	251.06215858	162.7

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.