CID 1639298

Ethyl 2-(3-chloropropanamido)-5-methyl-4-phenylthiophene-3-carboxylate

Structural Information

Molecular Formula

C₁₇H₁₈ClNO₃S

SMILES

CCOC(=O)C1=C(SC(=C1C2=CC=CC=C2)C)NC(=O)CCCl

InChI

InChI=1S/C17H18ClNO3S/c1-3-22-17(21)15-14(12-7-5-4-6-8-12)11(2)23-16(15)19-13(20)9-10-18/h4-8H,3,9-10H2,1-2H3,(H,19,20)

InChIKey

GOUAWPJRZXFRAN-UHFFFAOYSA-N

Compound name

ethyl 2-(3-chloropropanoylamino)-5-methyl-4-phenylthiophene-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 351.06958 Da
Monoisotopic Mass: 4.4
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]+	352.076856	182.1
[M+Na]+	374.058798	189.9
[M-H]-	350.062304	189.4
[M+NH4]+	369.103403	198.5
[M+K]+	390.032738	184.5
[M+H-H2O]+	334.066840	176.0
[M+HCOO]-	396.067781	196.6
[M+CH3COO]-	410.083431	211.3
[M+Na-2H]-	372.044246	179.3
[M]+	351.06903142	189.5
[M]-	351.07012858	189.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.