CID 464582

172469-94-2

Structural Information

Molecular Formula

C₁₆H₂₀N₂OS

SMILES

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

InChI

InChI=1S/C16H20N2OS/c1-5-13-11(4)18-16(19)14(17)15(13)20-12-7-9(2)6-10(3)8-12/h6-8H,5,17H2,1-4H3,(H,18,19)

InChIKey

SBXYUVDYGNRQAF-UHFFFAOYSA-N

Compound name

3-amino-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: 5
Patents: 288.12964 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]+	289.13692	166.4
[M+Na]+	311.11886	176.7
[M-H]-	287.12236	171.2
[M+NH4]+	306.16346	181.3
[M+K]+	327.09280	169.7
[M+H-H2O]+	271.12690	159.0
[M+HCOO]-	333.12784	182.7
[M+CH3COO]-	347.14349	204.6
[M+Na-2H]-	309.10431	165.2
[M]+	288.12909	168.4
[M]-	288.13019	168.4

Literature stripe

literature stripe

Patent stripe

patents stripe