CID 1051161

Ethyl 5-acetyl-2-{[(2-isopropylphenoxy)acetyl]amino}-4-methyl-3-thiophenecarboxylate

Structural Information

Molecular Formula

C₂₁H₂₅NO₅S

SMILES

CCOC(=O)C1=C(SC(=C1C)C(=O)C)NC(=O)COC2=CC=CC=C2C(C)C

InChI

InChI=1S/C21H25NO5S/c1-6-26-21(25)18-13(4)19(14(5)23)28-20(18)22-17(24)11-27-16-10-8-7-9-15(16)12(2)3/h7-10,12H,6,11H2,1-5H3,(H,22,24)

InChIKey

OLABBOHRQGZWBT-UHFFFAOYSA-N

Compound name

ethyl 5-acetyl-4-methyl-2-[[2-(2-propan-2-ylphenoxy)acetyl]amino]thiophene-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 403.14536 Da
Monoisotopic Mass: 5.1
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]+	404.152636	197.6
[M+Na]+	426.134578	202.6
[M-H]-	402.138084	204.4
[M+NH4]+	421.179183	210.4
[M+K]+	442.108518	200.0
[M+H-H2O]+	386.142620	190.1
[M+HCOO]-	448.143561	213.5
[M+CH3COO]-	462.159211	226.1
[M+Na-2H]-	424.120026	191.0
[M]+	403.14481142	205.5
[M]-	403.14590858	205.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.