CID 135433053

Chembl202250

Structural Information

Molecular Formula
C19H17N3O4S
SMILES
CCCN1C2=CC=CC=C2C(=C(C1=O)C3=NS(=O)(=O)C4=CC=CC=C4N3)O
InChI
InChI=1S/C19H17N3O4S/c1-2-11-22-14-9-5-3-7-12(14)17(23)16(19(22)24)18-20-13-8-4-6-10-15(13)27(25,26)21-18/h3-10,23H,2,11H2,1H3,(H,20,21)
InChIKey
SQSZIRTZMLJECR-UHFFFAOYSA-N
Compound name
3-(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)-4-hydroxy-1-propylquinolin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

4
Patents

383.09396 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.10124 187.5
[M+Na]+ 406.08318 199.2
[M-H]- 382.08668 190.1
[M+NH4]+ 401.12778 198.5
[M+K]+ 422.05712 191.4
[M+H-H2O]+ 366.09122 178.3
[M+HCOO]- 428.09216 197.3
[M+CH3COO]- 442.10781 196.6
[M+Na-2H]- 404.06863 192.5
[M]+ 383.09341 190.9
[M]- 383.09451 190.9
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