CID 5379142

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

Structural Information

Molecular Formula

C₁₆H₁₃BrOS

SMILES

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

InChI

InChI=1S/C16H13BrOS/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

CGRHEADOHHMQAF-NYYWCZLTSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 4
Patents: 331.98706 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]+	332.99434	159.7
[M+Na]+	354.97628	171.2
[M-H]-	330.97978	169.1
[M+NH4]+	350.02088	178.2
[M+K]+	370.95022	157.6
[M+H-H2O]+	314.98432	159.3
[M+HCOO]-	376.98526	175.9
[M+CH3COO]-	391.00091	203.5
[M+Na-2H]-	352.96173	163.1
[M]+	331.98651	180.5
[M]-	331.98761	180.5

Literature stripe

literature stripe

Patent stripe

patents stripe