CID 493633

Chembl15680

Structural Information

Molecular Formula
C15H14N2O4S
SMILES
C1=CC=C(C=C1)COCN2C3=CC=CC=C3C(=O)NS2(=O)=O
InChI
InChI=1S/C15H14N2O4S/c18-15-13-8-4-5-9-14(13)17(22(19,20)16-15)11-21-10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,16,18)
InChIKey
KQUNSZPZASODDO-UHFFFAOYSA-N
Compound name
2,2-dioxo-1-(phenylmethoxymethyl)-2lambda6,1,3-benzothiadiazin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

318.0674 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.07468 168.7
[M+Na]+ 341.05662 177.9
[M-H]- 317.06012 172.3
[M+NH4]+ 336.10122 182.9
[M+K]+ 357.03056 172.4
[M+H-H2O]+ 301.06466 160.4
[M+HCOO]- 363.06560 181.9
[M+CH3COO]- 377.08125 179.1
[M+Na-2H]- 339.04207 174.0
[M]+ 318.06685 170.7
[M]- 318.06795 170.7
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.