CID 135485553

Chembl360050

Structural Information

Molecular Formula
C19H18N4O5S
SMILES
CC(C)CON1C2=C(C=CC=N2)C(=C(C1=O)C3=NS(=O)(=O)C4=CC=CC=C4N3)O
InChI
InChI=1S/C19H18N4O5S/c1-11(2)10-28-23-18-12(6-5-9-20-18)16(24)15(19(23)25)17-21-13-7-3-4-8-14(13)29(26,27)22-17/h3-9,11,24H,10H2,1-2H3,(H,21,22)
InChIKey
RCICNRLMKJRTPS-UHFFFAOYSA-N
Compound name
3-(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)-4-hydroxy-1-(2-methylpropoxy)-1,8-naphthyridin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

11
Patents

414.0998 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.10708 194.1
[M+Na]+ 437.08902 204.9
[M-H]- 413.09252 195.3
[M+NH4]+ 432.13362 202.1
[M+K]+ 453.06296 198.2
[M+H-H2O]+ 397.09706 184.5
[M+HCOO]- 459.09800 201.6
[M+CH3COO]- 473.11365 202.0
[M+Na-2H]- 435.07447 198.6
[M]+ 414.09925 198.7
[M]- 414.10035 198.7
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