CID 464584

172469-96-4

Structural Information

Molecular Formula

C₁₇H₁₆N₂OS

SMILES

CC1=CC(=CC(=C1)SC2=C(C(=O)NC3=CC=CC=C32)N)C

InChI

InChI=1S/C17H16N2OS/c1-10-7-11(2)9-12(8-10)21-16-13-5-3-4-6-14(13)19-17(20)15(16)18/h3-9H,18H2,1-2H3,(H,19,20)

InChIKey

GIVHIQBOULOWEA-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 296.09833 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]+	297.10561	166.6
[M+Na]+	319.08755	177.1
[M-H]-	295.09105	171.9
[M+NH4]+	314.13215	181.7
[M+K]+	335.06149	169.4
[M+H-H2O]+	279.09559	159.0
[M+HCOO]-	341.09653	182.6
[M+CH3COO]-	355.11218	178.0
[M+Na-2H]-	317.07300	169.2
[M]+	296.09778	167.5
[M]-	296.09888	167.5

Literature stripe

literature stripe

Patent stripe

patents stripe