CID 135524695

Chembl360256

Structural Information

Molecular Formula
C22H16N4O5S
SMILES
C1=CC=C(C=C1)CON2C3=C(C=CC=N3)C(=C(C2=O)C4=NS(=O)(=O)C5=CC=CC=C5N4)O
InChI
InChI=1S/C22H16N4O5S/c27-19-15-9-6-12-23-21(15)26(31-13-14-7-2-1-3-8-14)22(28)18(19)20-24-16-10-4-5-11-17(16)32(29,30)25-20/h1-12,27H,13H2,(H,24,25)
InChIKey
MWWHLTGXZQYUHJ-UHFFFAOYSA-N
Compound name
3-(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)-4-hydroxy-1-phenylmethoxy-1,8-naphthyridin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

13
Patents

448.08414 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.09142 203.6
[M+Na]+ 471.07336 214.6
[M-H]- 447.07686 207.8
[M+NH4]+ 466.11796 209.5
[M+K]+ 487.04730 206.5
[M+H-H2O]+ 431.08140 191.8
[M+HCOO]- 493.08234 212.3
[M+CH3COO]- 507.09799 211.0
[M+Na-2H]- 469.05881 209.8
[M]+ 448.08359 206.8
[M]- 448.08469 206.8
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

patents stripe