CID 510454

Ly344453

Structural Information

Molecular Formula

C₁₃H₁₅NO₂S

SMILES

CSCCCN1C(=O)CC2=CC=CC=C2C1=O

InChI

InChI=1S/C13H15NO2S/c1-17-8-4-7-14-12(15)9-10-5-2-3-6-11(10)13(14)16/h2-3,5-6H,4,7-9H2,1H3

InChIKey

VQVVIDWWAOFAGB-UHFFFAOYSA-N

Compound name

2-(3-methylsulfanylpropyl)-4H-isoquinoline-1,3-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 249.08235 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]+	250.08963	153.4
[M+Na]+	272.07157	161.8
[M-H]-	248.07507	156.3
[M+NH4]+	267.11617	171.3
[M+K]+	288.04551	157.5
[M+H-H2O]+	232.07961	146.7
[M+HCOO]-	294.08055	168.0
[M+CH3COO]-	308.09620	193.7
[M+Na-2H]-	270.05702	155.9
[M]+	249.08180	156.1
[M]-	249.08290	156.1

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.