CID 461503

Chembl348308

Structural Information

Molecular Formula

C₁₃H₁₂N₂OS₂

SMILES

C1=CC=C2C(=C1)SN([S@]2=O)CCC3=CC=NC=C3

InChI

InChI=1S/C13H12N2OS2/c16-18-13-4-2-1-3-12(13)17-15(18)10-7-11-5-8-14-9-6-11/h1-6,8-9H,7,10H2/t18-/m0/s1

InChIKey

ZPUJJHULUHZXNR-SFHVURJKSA-N

Compound name

(1S)-2-(2-pyridin-4-ylethyl)-1lambda4,3,2-benzodithiazole 1-oxide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 276.0391 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]+	277.04638	156.8
[M+Na]+	299.02832	167.8
[M-H]-	275.03182	162.2
[M+NH4]+	294.07292	174.5
[M+K]+	315.00226	161.8
[M+H-H2O]+	259.03636	150.4
[M+HCOO]-	321.03730	168.7
[M+CH3COO]-	335.05295	169.0
[M+Na-2H]-	297.01377	158.6
[M]+	276.03855	160.1
[M]-	276.03965	160.1

Literature stripe

literature stripe

Patent stripe

patents stripe