CID 2851994

Ethyl 2-{[(4-chlorophenoxy)acetyl]amino}-4-phenyl-3-thiophenecarboxylate

Structural Information

Molecular Formula

C₂₁H₁₈ClNO₄S

SMILES

CCOC(=O)C1=C(SC=C1C2=CC=CC=C2)NC(=O)COC3=CC=C(C=C3)Cl

InChI

InChI=1S/C21H18ClNO4S/c1-2-26-21(25)19-17(14-6-4-3-5-7-14)13-28-20(19)23-18(24)12-27-16-10-8-15(22)9-11-16/h3-11,13H,2,12H2,1H3,(H,23,24)

InChIKey

ILUKBKNLYHVCCM-UHFFFAOYSA-N

Compound name

ethyl 2-[[2-(4-chlorophenoxy)acetyl]amino]-4-phenylthiophene-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 415.0645 Da
Monoisotopic Mass: 5.8
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]+	416.071776	197.6
[M+Na]+	438.053718	204.7
[M-H]-	414.057224	207.8
[M+NH4]+	433.098323	210.6
[M+K]+	454.027658	199.0
[M+H-H2O]+	398.061760	190.0
[M+HCOO]-	460.062701	212.4
[M+CH3COO]-	474.078351	221.1
[M+Na-2H]-	436.039166	195.4
[M]+	415.06395142	205.4
[M]-	415.06504858	205.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.