CID 5378305

Trans-4'-chloro-4-(methylthio)chalcone

Structural Information

Molecular Formula

C₁₆H₁₃ClOS

SMILES

CSC1=CC=C(C=C1)/C=C/C(=O)C2=CC=C(C=C2)Cl

InChI

InChI=1S/C16H13ClOS/c1-19-15-9-2-12(3-10-15)4-11-16(18)13-5-7-14(17)8-6-13/h2-11H,1H3/b11-4+

InChIKey

MGQPGLJXWRORLQ-NYYWCZLTSA-N

Compound name

(E)-1-(4-chlorophenyl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 5
Patents: 288.03757 Da
Monoisotopic Mass: 4.2
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]+	289.04485	162.3
[M+Na]+	311.02679	171.3
[M-H]-	287.03029	169.3
[M+NH4]+	306.07139	179.6
[M+K]+	327.00073	164.2
[M+H-H2O]+	271.03483	156.2
[M+HCOO]-	333.03577	176.1
[M+CH3COO]-	347.05142	198.2
[M+Na-2H]-	309.01224	163.4
[M]+	288.03702	166.6
[M]-	288.03812	166.6

Literature stripe

literature stripe

Patent stripe

patents stripe