CID 464581

172469-93-1

Structural Information

Molecular Formula

C₁₅H₁₈N₂OS

SMILES

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

InChI

InChI=1S/C15H18N2OS/c1-4-11-8-17-15(18)13(16)14(11)19-12-6-9(2)5-10(3)7-12/h5-8H,4,16H2,1-3H3,(H,17,18)

InChIKey

GPJGVIKLPBQYJX-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 8
Patents: 274.11398 Da
Monoisotopic Mass: 2.6
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]+	275.12126	162.1
[M+Na]+	297.10320	172.0
[M-H]-	273.10670	166.7
[M+NH4]+	292.14780	177.3
[M+K]+	313.07714	165.2
[M+H-H2O]+	257.11124	154.7
[M+HCOO]-	319.11218	178.8
[M+CH3COO]-	333.12783	200.3
[M+Na-2H]-	295.08865	162.1
[M]+	274.11343	163.3
[M]-	274.11453	163.3

Literature stripe

literature stripe

Patent stripe

patents stripe