CID 135517454

Chembl179943

Structural Information

Molecular Formula
C22H16N4O4S
SMILES
C1=CC=C(C=C1)CN2C3=C(C=CC=N3)C(=C(C2=O)C4=NS(=O)(=O)C5=CC=CC=C5N4)O
InChI
InChI=1S/C22H16N4O4S/c27-19-15-9-6-12-23-21(15)26(13-14-7-2-1-3-8-14)22(28)18(19)20-24-16-10-4-5-11-17(16)31(29,30)25-20/h1-12,27H,13H2,(H,24,25)
InChIKey
HNWWRJPHLDUXDN-UHFFFAOYSA-N
Compound name
1-benzyl-3-(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)-4-hydroxy-1,8-naphthyridin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

11
Patents

432.08923 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.09651 201.3
[M+Na]+ 455.07845 212.8
[M-H]- 431.08195 205.6
[M+NH4]+ 450.12305 208.0
[M+K]+ 471.05239 203.8
[M+H-H2O]+ 415.08649 189.6
[M+HCOO]- 477.08743 209.9
[M+CH3COO]- 491.10308 208.9
[M+Na-2H]- 453.06390 207.1
[M]+ 432.08868 203.2
[M]- 432.08978 203.2
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