CID 17428

2591-11-9

Structural Information

Molecular Formula

C₉H₉NO₂S₂

SMILES

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

InChI

InChI=1S/C9H9NO2S2/c1-2-14(11,12)9-10-7-5-3-4-6-8(7)13-9/h3-6H,2H2,1H3

InChIKey

ZYGPCLHWVYJMPA-UHFFFAOYSA-N

Compound name

2-ethylsulfonyl-1,3-benzothiazole

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 31
Patents: 227.00748 Da
Monoisotopic Mass: 2.4
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]+	228.01476	147.3
[M+Na]+	249.99670	159.7
[M+NH4]+	245.04130	156.3
[M+K]+	265.97064	151.5
[M-H]-	226.00020	148.7
[M+Na-2H]-	247.98215	152.5
[M]+	227.00693	150.5
[M]-	227.00803	150.5

Literature stripe

literature stripe

Patent stripe

patents stripe