CID 587745

93523-12-7

Structural Information

Molecular Formula

C₁₃H₁₂ClNOS

SMILES

C1=CSC(=C1)C(=O)CCNC2=CC=C(C=C2)Cl

InChI

InChI=1S/C13H12ClNOS/c14-10-3-5-11(6-4-10)15-8-7-12(16)13-2-1-9-17-13/h1-6,9,15H,7-8H2

InChIKey

ZZZFOCAZUGVOPL-UHFFFAOYSA-N

Compound name

3-(4-chloroanilino)-1-thiophen-2-ylpropan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 8
References: 0
Patents: 265.0328 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]+	266.040076	158.6
[M+Na]+	288.022018	166.9
[M-H]-	264.025524	165.7
[M+NH4]+	283.066623	178.1
[M+K]+	303.995958	161.1
[M+H-H2O]+	248.030060	152.8
[M+HCOO]-	310.031001	174.9
[M+CH3COO]-	324.046651	194.4
[M+Na-2H]-	286.007466	159.7
[M]+	265.03225142	162.4
[M]-	265.03334858	162.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.