CID 136173206

3-(1,1-dioxo-4h-1$l^{6},2,4-benzothiadiazin-3-yl)-5-hydroxy-1-isopentyl-quinolin-2-one

Structural Information

Molecular Formula
C21H21N3O4S
SMILES
CC(C)CCN1C2=C(C=C(C1=O)C3=NS(=O)(=O)C4=CC=CC=C4N3)C(=CC=C2)O
InChI
InChI=1S/C21H21N3O4S/c1-13(2)10-11-24-17-7-5-8-18(25)14(17)12-15(21(24)26)20-22-16-6-3-4-9-19(16)29(27,28)23-20/h3-9,12-13,25H,10-11H2,1-2H3,(H,22,23)
InChIKey
ZBLZRHCENJEKMP-UHFFFAOYSA-N
Compound name
3-(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)-5-hydroxy-1-(3-methylbutyl)quinolin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

411.12527 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 412.13255 195.1
[M+Na]+ 434.11449 205.4
[M-H]- 410.11799 197.4
[M+NH4]+ 429.15909 204.8
[M+K]+ 450.08843 198.0
[M+H-H2O]+ 394.12253 185.8
[M+HCOO]- 456.12347 203.2
[M+CH3COO]- 470.13912 203.2
[M+Na-2H]- 432.09994 198.4
[M]+ 411.12472 198.6
[M]- 411.12582 198.6
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

No patent data available for this compound.