CID 1990440

Ethyl 2-amino-4-(2-chlorophenyl)thiophene-3-carboxylate

Structural Information

Molecular Formula

C₁₃H₁₂ClNO₂S

SMILES

CCOC(=O)C1=C(SC=C1C2=CC=CC=C2Cl)N

InChI

InChI=1S/C13H12ClNO2S/c1-2-17-13(16)11-9(7-18-12(11)15)8-5-3-4-6-10(8)14/h3-7H,2,15H2,1H3

InChIKey

DDLXYLVCBHLQAW-UHFFFAOYSA-N

Compound name

ethyl 2-amino-4-(2-chlorophenyl)thiophene-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 29
Patents: 281.02774 Da
Monoisotopic Mass: 4.3
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]+	282.035016	161.9
[M+Na]+	304.016958	171.8
[M-H]-	280.020464	169.3
[M+NH4]+	299.061563	181.1
[M+K]+	319.990898	166.2
[M+H-H2O]+	264.025000	156.5
[M+HCOO]-	326.025941	177.7
[M+CH3COO]-	340.041591	197.4
[M+Na-2H]-	302.002406	160.9
[M]+	281.02719142	166.8
[M]-	281.02828858	166.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe