CID 50988248

1308910-95-3

Structural Information

Molecular Formula

C₁₀H₁₁NO₂S₂

SMILES

CCOC(=O)C1=C(C2=C(S1)C=CS2)CN

InChI

InChI=1S/C10H11NO2S2/c1-2-13-10(12)9-6(5-11)8-7(15-9)3-4-14-8/h3-4H,2,5,11H2,1H3

InChIKey

VVJSRWIIPYTVHH-UHFFFAOYSA-N

Compound name

ethyl 6-(aminomethyl)thieno[3,2-b]thiophene-5-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 241.02312 Da
Monoisotopic Mass: 2.1
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]+	242.03040	151.9
[M+Na]+	264.01234	162.8
[M-H]-	240.01584	157.1
[M+NH4]+	259.05694	175.0
[M+K]+	279.98628	158.9
[M+H-H2O]+	224.02038	147.7
[M+HCOO]-	286.02132	168.0
[M+CH3COO]-	300.03697	190.1
[M+Na-2H]-	261.99779	151.2
[M]+	241.02257	158.3
[M]-	241.02367	158.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.