CID 242777

2-(methylsulfonyl)benzothiazole

Structural Information

Molecular Formula

C₈H₇NO₂S₂

SMILES

CS(=O)(=O)C1=NC2=CC=CC=C2S1

InChI

InChI=1S/C8H7NO2S2/c1-13(10,11)8-9-6-4-2-3-5-7(6)12-8/h2-5H,1H3

InChIKey

YZOXPLQWARQVEJ-UHFFFAOYSA-N

Compound name

2-methylsulfonyl-1,3-benzothiazole

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 8
References: 383
Patents: 212.99182 Da
Monoisotopic Mass: 2.0
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]+	213.999096	141.9
[M+Na]+	235.981038	154.7
[M-H]-	211.984544	146.5
[M+NH4]+	231.025643	163.5
[M+K]+	251.954978	150.5
[M+H-H2O]+	195.989080	137.4
[M+HCOO]-	257.990021	156.4
[M+CH3COO]-	272.005671	180.8
[M+Na-2H]-	233.966486	146.7
[M]+	212.99127142	147.8
[M]-	212.99236858	147.8

Literature stripe

literature stripe

Patent stripe

patents stripe