CID 9925991

221615-75-4

Structural Information

Molecular Formula

C₁₅H₁₅NO₃S

SMILES

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

InChI

InChI=1S/C15H15NO3S/c1-11-3-6-13(10-16-11)15(17)9-12-4-7-14(8-5-12)20(2,18)19/h3-8,10H,9H2,1-2H3

InChIKey

YBFHILNBYXCJKD-UHFFFAOYSA-N

Compound name

1-(6-methyl-3-pyridinyl)-2-(4-methylsulfonylphenyl)ethanone

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 1007
Patents: 289.07727 Da
Monoisotopic Mass: 1.8
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]+	290.084546	163.8
[M+Na]+	312.066488	172.7
[M-H]-	288.069994	169.8
[M+NH4]+	307.111093	178.6
[M+K]+	328.040428	168.3
[M+H-H2O]+	272.074530	156.2
[M+HCOO]-	334.075471	180.1
[M+CH3COO]-	348.091121	198.6
[M+Na-2H]-	310.051936	166.8
[M]+	289.07672142	167.8
[M]-	289.07781858	167.8

Literature stripe

literature stripe

Patent stripe

patents stripe