CID 464583

172469-95-3

Structural Information

Molecular Formula

C₁₃H₁₄N₂OS

SMILES

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

InChI

InChI=1S/C13H14N2OS/c1-8-4-3-5-10(6-8)17-12-9(2)7-15-13(16)11(12)14/h3-7H,14H2,1-2H3,(H,15,16)

InChIKey

XGIPVPLZMWXFQB-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 3
Patents: 246.08269 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]+	247.08997	153.3
[M+Na]+	269.07191	163.3
[M-H]-	245.07541	157.9
[M+NH4]+	264.11651	169.4
[M+K]+	285.04585	156.9
[M+H-H2O]+	229.07995	146.1
[M+HCOO]-	291.08089	170.8
[M+CH3COO]-	305.09654	193.1
[M+Na-2H]-	267.05736	155.0
[M]+	246.08214	153.5
[M]-	246.08324	153.5

Literature stripe

literature stripe

Patent stripe

patents stripe