CID 707535

Ethyl 2-[(phenylacetyl)amino]-5,6-dihydro-4h-cyclopenta[b]thiophene-3-carboxylate

Structural Information

Molecular Formula

C₁₈H₁₉NO₃S

SMILES

CCOC(=O)C1=C(SC2=C1CCC2)NC(=O)CC3=CC=CC=C3

InChI

InChI=1S/C18H19NO3S/c1-2-22-18(21)16-13-9-6-10-14(13)23-17(16)19-15(20)11-12-7-4-3-5-8-12/h3-5,7-8H,2,6,9-11H2,1H3,(H,19,20)

InChIKey

ZBXYRTPFEXLFNO-UHFFFAOYSA-N

Compound name

ethyl 2-[(2-phenylacetyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 329.10855 Da
Monoisotopic Mass: 4.2
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]+	330.115826	179.9
[M+Na]+	352.097768	186.1
[M-H]-	328.101274	187.7
[M+NH4]+	347.142373	198.6
[M+K]+	368.071708	182.4
[M+H-H2O]+	312.105810	173.9
[M+HCOO]-	374.106751	197.9
[M+CH3COO]-	388.122401	207.6
[M+Na-2H]-	350.083216	177.5
[M]+	329.10800142	183.7
[M]-	329.10909858	183.7

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.