CID 1489789

320422-69-3

Structural Information

Molecular Formula

C₁₃H₁₁ClOS₂

SMILES

C1=CSC(=C1)C(=O)CCSC2=CC=C(C=C2)Cl

InChI

InChI=1S/C13H11ClOS2/c14-10-3-5-11(6-4-10)16-9-7-12(15)13-2-1-8-17-13/h1-6,8H,7,9H2

InChIKey

YTGVKXLJZYLKML-UHFFFAOYSA-N

Compound name

3-(4-chlorophenyl)sulfanyl-1-thiophen-2-ylpropan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 0
Patents: 281.994 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]+	283.00128	160.3
[M+Na]+	304.98322	169.8
[M-H]-	280.98672	167.5
[M+NH4]+	300.02782	179.8
[M+K]+	320.95716	163.2
[M+H-H2O]+	264.99126	155.3
[M+HCOO]-	326.99220	170.1
[M+CH3COO]-	341.00785	172.6
[M+Na-2H]-	302.96867	158.9
[M]+	281.99345	165.7
[M]-	281.99455	165.7

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.