CID 135421310

Chembl202319

Structural Information

Molecular Formula
C21H19N3O4S
SMILES
C1CC1CCN2C3=CC=CC=C3C(=C(C2=O)C4=NS(=O)(=O)C5=CC=CC=C5N4)O
InChI
InChI=1S/C21H19N3O4S/c25-19-14-5-1-3-7-16(14)24(12-11-13-9-10-13)21(26)18(19)20-22-15-6-2-4-8-17(15)29(27,28)23-20/h1-8,13,25H,9-12H2,(H,22,23)
InChIKey
WQCGANAJIIVGSB-UHFFFAOYSA-N
Compound name
1-(2-cyclopropylethyl)-3-(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)-4-hydroxyquinolin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

9
Patents

409.10962 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 410.11690 199.6
[M+Na]+ 432.09884 211.5
[M-H]- 408.10234 204.7
[M+NH4]+ 427.14344 204.6
[M+K]+ 448.07278 202.9
[M+H-H2O]+ 392.10688 190.5
[M+HCOO]- 454.10782 209.0
[M+CH3COO]- 468.12347 207.2
[M+Na-2H]- 430.08429 202.9
[M]+ 409.10907 204.3
[M]- 409.11017 204.3
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