CID 2789601

Ethyl 2-{[2-(4-methoxyphenoxy)propanoyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

Structural Information

Molecular Formula

C₂₁H₂₅NO₅S

SMILES

CCOC(=O)C1=C(SC2=C1CCCC2)NC(=O)C(C)OC3=CC=C(C=C3)OC

InChI

InChI=1S/C21H25NO5S/c1-4-26-21(24)18-16-7-5-6-8-17(16)28-20(18)22-19(23)13(2)27-15-11-9-14(25-3)10-12-15/h9-13H,4-8H2,1-3H3,(H,22,23)

InChIKey

FCUYIRYQHUDPOW-UHFFFAOYSA-N

Compound name

ethyl 2-[2-(4-methoxyphenoxy)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 403.14536 Da
Monoisotopic Mass: 5.2
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]+	404.152636	195.8
[M+Na]+	426.134578	199.3
[M-H]-	402.138084	202.4
[M+NH4]+	421.179183	209.2
[M+K]+	442.108518	196.8
[M+H-H2O]+	386.142620	188.4
[M+HCOO]-	448.143561	209.7
[M+CH3COO]-	462.159211	223.2
[M+Na-2H]-	424.120026	192.6
[M]+	403.14481142	200.8
[M]-	403.14590858	200.8

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.