CID 2741370

58168-20-0

Structural Information

Molecular Formula

C₁₂H₁₄N₂O₄S

SMILES

CCOC(=O)CC1=C(SC(=C1C#N)N)C(=O)OCC

InChI

InChI=1S/C12H14N2O4S/c1-3-17-9(15)5-7-8(6-13)11(14)19-10(7)12(16)18-4-2/h3-5,14H2,1-2H3

InChIKey

FLAGIUJSXKJCOB-UHFFFAOYSA-N

Compound name

ethyl 5-amino-4-cyano-3-(2-ethoxy-2-oxoethyl)thiophene-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 14
Patents: 282.0674 Da
Monoisotopic Mass: 2.2
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]+	283.07468	168.2
[M+Na]+	305.05662	177.6
[M-H]-	281.06012	171.8
[M+NH4]+	300.10122	184.4
[M+K]+	321.03056	175.6
[M+H-H2O]+	265.06466	155.5
[M+HCOO]-	327.06560	183.2
[M+CH3COO]-	341.08125	210.3
[M+Na-2H]-	303.04207	165.1
[M]+	282.06685	168.6
[M]-	282.06795	168.6

Literature stripe

literature stripe

Patent stripe

patents stripe