CID 474798

116170-90-2

Structural Information

Molecular Formula

C₉H₁₀N₂O₂S₂

SMILES

CCOC(=O)C1=C(C(=C(S1)SC)C#N)N

InChI

InChI=1S/C9H10N2O2S2/c1-3-13-8(12)7-6(11)5(4-10)9(14-2)15-7/h3,11H2,1-2H3

InChIKey

BMYKQPLSSCCDQS-UHFFFAOYSA-N

Compound name

ethyl 3-amino-4-cyano-5-methylsulfanylthiophene-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 65
Patents: 242.01837 Da
Monoisotopic Mass: 2.6
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]+	243.02565	142.6
[M+Na]+	265.00759	150.9
[M+NH4]+	260.05219	147.0
[M+K]+	280.98153	142.3
[M-H]-	241.01109	136.8
[M+Na-2H]-	262.99304	143.2
[M]+	242.01782	142.0
[M]-	242.01892	142.0

Literature stripe

literature stripe

Patent stripe

patents stripe