CID 464580

172469-92-0

Structural Information

Molecular Formula

C₁₄H₁₆N₂OS

SMILES

CC1=CC(=CC(=C1)SC2=C(C(=O)NC=C2C)N)C

InChI

InChI=1S/C14H16N2OS/c1-8-4-9(2)6-11(5-8)18-13-10(3)7-16-14(17)12(13)15/h4-7H,15H2,1-3H3,(H,16,17)

InChIKey

JCLVNNAIQWKDAV-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 8
Patents: 260.09833 Da
Monoisotopic Mass: 2.2
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]+	261.10561	157.7
[M+Na]+	283.08755	168.1
[M-H]-	259.09105	162.5
[M+NH4]+	278.13215	173.5
[M+K]+	299.06149	161.5
[M+H-H2O]+	243.09559	150.5
[M+HCOO]-	305.09653	174.8
[M+CH3COO]-	319.11218	197.3
[M+Na-2H]-	281.07300	158.2
[M]+	260.09778	158.7
[M]-	260.09888	158.7

Literature stripe

literature stripe

Patent stripe

patents stripe