CID 135524693

Chembl180404

Structural Information

Molecular Formula
C20H20N4O4S
SMILES
CCC(CC)N1C2=C(C=CC=N2)C(=C(C1=O)C3=NS(=O)(=O)C4=CC=CC=C4N3)O
InChI
InChI=1S/C20H20N4O4S/c1-3-12(4-2)24-19-13(8-7-11-21-19)17(25)16(20(24)26)18-22-14-9-5-6-10-15(14)29(27,28)23-18/h5-12,25H,3-4H2,1-2H3,(H,22,23)
InChIKey
QBZRUUWSRSTTDA-UHFFFAOYSA-N
Compound name
3-(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)-4-hydroxy-1-pentan-3-yl-1,8-naphthyridin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

10
Patents

412.1205 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.12778 195.6
[M+Na]+ 435.10972 206.4
[M-H]- 411.11322 196.7
[M+NH4]+ 430.15432 203.9
[M+K]+ 451.08366 198.7
[M+H-H2O]+ 395.11776 186.0
[M+HCOO]- 457.11870 202.7
[M+CH3COO]- 471.13435 203.3
[M+Na-2H]- 433.09517 199.3
[M]+ 412.11995 199.2
[M]- 412.12105 199.2
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