CID 464602

172470-05-2

Structural Information

Molecular Formula

C₁₆H₁₉NOS

SMILES

CCC1=C(NC(=O)C=C1SC2=CC(=CC(=C2)C)C)C

InChI

InChI=1S/C16H19NOS/c1-5-14-12(4)17-16(18)9-15(14)19-13-7-10(2)6-11(3)8-13/h6-9H,5H2,1-4H3,(H,17,18)

InChIKey

RTHOWUMMDRBMHX-UHFFFAOYSA-N

Compound name

4-(3,5-dimethylphenyl)sulfanyl-5-ethyl-6-methyl-1H-pyridin-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 4
Patents: 273.11874 Da
Monoisotopic Mass: 3.4
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]+	274.12602	160.8
[M+Na]+	296.10796	171.2
[M-H]-	272.11146	166.0
[M+NH4]+	291.15256	176.8
[M+K]+	312.08190	164.8
[M+H-H2O]+	256.11600	153.6
[M+HCOO]-	318.11694	176.9
[M+CH3COO]-	332.13259	198.9
[M+Na-2H]-	294.09341	160.9
[M]+	273.11819	164.2
[M]-	273.11929	164.2

Literature stripe

literature stripe

Patent stripe

patents stripe