CID 493636

Chembl277049

Structural Information

Molecular Formula
C10H12N2O5S
SMILES
C1=CC=C2C(=C1)C(=O)NS(=O)(=O)N2COCCO
InChI
InChI=1S/C10H12N2O5S/c13-5-6-17-7-12-9-4-2-1-3-8(9)10(14)11-18(12,15)16/h1-4,13H,5-7H2,(H,11,14)
InChIKey
XTYYAGXUVPDAHI-UHFFFAOYSA-N
Compound name
1-(2-hydroxyethoxymethyl)-2,2-dioxo-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

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.05398 153.9
[M+Na]+ 295.03592 163.1
[M-H]- 271.03942 153.1
[M+NH4]+ 290.08052 169.6
[M+K]+ 311.00986 159.0
[M+H-H2O]+ 255.04396 147.8
[M+HCOO]- 317.04490 165.8
[M+CH3COO]- 331.06055 188.1
[M+Na-2H]- 293.02137 159.0
[M]+ 272.04615 156.5
[M]- 272.04725 156.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.