CID 135524694

Chembl359910

Structural Information

Molecular Formula
C21H20N4O4S
SMILES
C1CCC(CC1)N2C3=C(C=CC=N3)C(=C(C2=O)C4=NS(=O)(=O)C5=CC=CC=C5N4)O
InChI
InChI=1S/C21H20N4O4S/c26-18-14-9-6-12-22-20(14)25(13-7-2-1-3-8-13)21(27)17(18)19-23-15-10-4-5-11-16(15)30(28,29)24-19/h4-6,9-13,26H,1-3,7-8H2,(H,23,24)
InChIKey
WZGJROGTWFGMQJ-UHFFFAOYSA-N
Compound name
1-cyclohexyl-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

1
References

11
Patents

424.1205 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.12778 198.7
[M+Na]+ 447.10972 207.7
[M-H]- 423.11322 201.8
[M+NH4]+ 442.15432 205.6
[M+K]+ 463.08366 199.5
[M+H-H2O]+ 407.11776 187.2
[M+HCOO]- 469.11870 203.5
[M+CH3COO]- 483.13435 205.2
[M+Na-2H]- 445.09517 202.2
[M]+ 424.11995 196.4
[M]- 424.12105 196.4
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