CID 2451365

733794-92-8

Structural Information

Molecular Formula

C₁₀H₁₃NO₂S₂

SMILES

CCOC(=O)C1=C(SC2=C1CCCS2)N

InChI

InChI=1S/C10H13NO2S2/c1-2-13-9(12)7-6-4-3-5-14-10(6)15-8(7)11/h2-5,11H2,1H3

InChIKey

LABKGAIXIOECKO-UHFFFAOYSA-N

Compound name

ethyl 2-amino-5,6-dihydro-4H-thieno[2,3-b]thiopyran-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 0
Patents: 243.03877 Da
Monoisotopic Mass: 3.3
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]+	244.04605	150.3
[M+Na]+	266.02799	157.8
[M-H]-	242.03149	153.8
[M+NH4]+	261.07259	171.0
[M+K]+	282.00193	153.9
[M+H-H2O]+	226.03603	145.5
[M+HCOO]-	288.03697	161.3
[M+CH3COO]-	302.05262	190.8
[M+Na-2H]-	264.01344	149.6
[M]+	243.03822	151.5
[M]-	243.03932	151.5

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.