CID 981418

Ethyl 2-[(1-benzofuran-2-ylcarbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

Structural Information

Molecular Formula

C₂₀H₁₉NO₄S

SMILES

CCOC(=O)C1=C(SC2=C1CCCC2)NC(=O)C3=CC4=CC=CC=C4O3

InChI

InChI=1S/C20H19NO4S/c1-2-24-20(23)17-13-8-4-6-10-16(13)26-19(17)21-18(22)15-11-12-7-3-5-9-14(12)25-15/h3,5,7,9,11H,2,4,6,8,10H2,1H3,(H,21,22)

InChIKey

MHZOMSXAKCTIEQ-UHFFFAOYSA-N

Compound name

ethyl 2-(1-benzofuran-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 369.1035 Da
Monoisotopic Mass: 5.5
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]+	370.110776	186.2
[M+Na]+	392.092718	193.6
[M-H]-	368.096224	195.9
[M+NH4]+	387.137323	203.1
[M+K]+	408.066658	190.9
[M+H-H2O]+	352.100760	180.9
[M+HCOO]-	414.101701	202.8
[M+CH3COO]-	428.117351	197.3
[M+Na-2H]-	390.078166	186.1
[M]+	369.10295142	192.1
[M]-	369.10404858	192.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.