CID 493628

Chembl14936

Structural Information

Molecular Formula

C₁₀H₁₂N₂O₅S

SMILES

C1=CC=C2C(=C1)C(=O)N(S(=O)(=O)N2)COCCO

InChI

InChI=1S/C10H12N2O5S/c13-5-6-17-7-12-10(14)8-3-1-2-4-9(8)11-18(12,15)16/h1-4,11,13H,5-7H2

InChIKey

KJIGERLWUNFLTJ-UHFFFAOYSA-N

Compound name

3-(2-hydroxyethoxymethyl)-2,2-dioxo-1H-2lambda6,1,3-benzothiadiazin-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 272.0467 Da
Monoisotopic Mass: 1.3
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]+	273.053976	153.9
[M+Na]+	295.035918	163.1
[M-H]-	271.039424	153.1
[M+NH4]+	290.080523	169.6
[M+K]+	311.009858	159.0
[M+H-H2O]+	255.043960	147.8
[M+HCOO]-	317.044901	165.8
[M+CH3COO]-	331.060551	188.1
[M+Na-2H]-	293.021366	159.0
[M]+	272.04615142	156.5
[M]-	272.04724858	156.5

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.