CID 711209

Ethyl 2-amino-4-(4-chlorophenyl)-5-methylthiophene-3-carboxylate

Structural Information

Molecular Formula

C₁₄H₁₄ClNO₂S

SMILES

CCOC(=O)C1=C(SC(=C1C2=CC=C(C=C2)Cl)C)N

InChI

InChI=1S/C14H14ClNO2S/c1-3-18-14(17)12-11(8(2)19-13(12)16)9-4-6-10(15)7-5-9/h4-7H,3,16H2,1-2H3

InChIKey

PJCFNTKRSCPMFG-UHFFFAOYSA-N

Compound name

ethyl 2-amino-4-(4-chlorophenyl)-5-methylthiophene-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 4
Patents: 295.04337 Da
Monoisotopic Mass: 4.7
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]+	296.050646	166.1
[M+Na]+	318.032588	176.3
[M-H]-	294.036094	173.6
[M+NH4]+	313.077193	184.9
[M+K]+	334.006528	170.6
[M+H-H2O]+	278.040630	160.8
[M+HCOO]-	340.041571	181.5
[M+CH3COO]-	354.057221	201.6
[M+Na-2H]-	316.018036	163.9
[M]+	295.04282142	171.7
[M]-	295.04391858	171.7

Literature stripe

literature stripe

Patent stripe

patents stripe