CID 135412361

303776-89-8

Structural Information

Molecular Formula
C21H21N3O4S
SMILES
CC(C)CCN1C2=CC=CC=C2C(=C(C1=O)C3=NS(=O)(=O)C4=CC=CC=C4N3)O
InChI
InChI=1S/C21H21N3O4S/c1-13(2)11-12-24-16-9-5-3-7-14(16)19(25)18(21(24)26)20-22-15-8-4-6-10-17(15)29(27,28)23-20/h3-10,13,25H,11-12H2,1-2H3,(H,22,23)
InChIKey
MQFPIRFODWNQIO-UHFFFAOYSA-N
Compound name
3-(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)-4-hydroxy-1-(3-methylbutyl)quinolin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

18
References

14
Patents

411.12527 Da
Monoisotopic Mass

2.9
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

patents stripe