CID 135500123

Chembl180772

Structural Information

Molecular Formula
C21H22N4O4S
SMILES
CCC(CC)CN1C2=C(C=CC=N2)C(=C(C1=O)C3=NS(=O)(=O)C4=CC=CC=C4N3)O
InChI
InChI=1S/C21H22N4O4S/c1-3-13(4-2)12-25-20-14(8-7-11-22-20)18(26)17(21(25)27)19-23-15-9-5-6-10-16(15)30(28,29)24-19/h5-11,13,26H,3-4,12H2,1-2H3,(H,23,24)
InChIKey
PFOMQHSEHJNPOK-UHFFFAOYSA-N
Compound name
3-(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)-1-(2-ethylbutyl)-4-hydroxy-1,8-naphthyridin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

9
Patents

426.13617 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.14345 199.7
[M+Na]+ 449.12539 209.9
[M-H]- 425.12889 200.5
[M+NH4]+ 444.16999 207.3
[M+K]+ 465.09933 202.1
[M+H-H2O]+ 409.13343 189.8
[M+HCOO]- 471.13437 206.4
[M+CH3COO]- 485.15002 206.9
[M+Na-2H]- 447.11084 202.9
[M]+ 426.13562 203.5
[M]- 426.13672 203.5
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

patents stripe