CID 5378221

Chembl241520

Structural Information

Molecular Formula

C₁₇H₁₆O₂S

SMILES

COC1=CC=C(C=C1)C(=O)/C=C/C2=CC=C(C=C2)SC

InChI

InChI=1S/C17H16O2S/c1-19-15-8-6-14(7-9-15)17(18)12-5-13-3-10-16(20-2)11-4-13/h3-12H,1-2H3/b12-5+

InChIKey

ZGIOCWWESCNBFZ-LFYBBSHMSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 4
Patents: 284.0871 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]+	285.09438	164.7
[M+Na]+	307.07632	172.4
[M-H]-	283.07982	171.6
[M+NH4]+	302.12092	181.1
[M+K]+	323.05026	167.3
[M+H-H2O]+	267.08436	157.2
[M+HCOO]-	329.08530	182.8
[M+CH3COO]-	343.10095	199.5
[M+Na-2H]-	305.06177	165.7
[M]+	284.08655	168.6
[M]-	284.08765	168.6

Literature stripe

literature stripe

Patent stripe

patents stripe