CID 10131325

221615-72-1

Structural Information

Molecular Formula

C₁₅H₁₅NOS

SMILES

CC1=NC=C(C=C1)C(=O)CC2=CC=C(C=C2)SC

InChI

InChI=1S/C15H15NOS/c1-11-3-6-13(10-16-11)15(17)9-12-4-7-14(18-2)8-5-12/h3-8,10H,9H2,1-2H3

InChIKey

QCTITLPDUACHDS-UHFFFAOYSA-N

Compound name

1-(6-methylpyridin-3-yl)-2-(4-methylsulfanylphenyl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 50
Patents: 257.08743 Da
Monoisotopic Mass: 3.0
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]+	258.09471	157.7
[M+Na]+	280.07665	172.7
[M+NH4]+	275.12125	166.8
[M+K]+	296.05059	162.6
[M-H]-	256.08015	162.4
[M+Na-2H]-	278.06210	166.7
[M]+	257.08688	161.8
[M]-	257.08798	161.8

Literature stripe

literature stripe

Patent stripe

patents stripe