CID 135496213

Chembl472137

Structural Information

Molecular Formula
C20H18N4O4S
SMILES
C1CC(C1)NN2C3=CC=CC=C3C(=C(C2=O)C4=NS(=O)(=O)C5=CC=CC=C5N4)O
InChI
InChI=1S/C20H18N4O4S/c25-18-13-8-1-3-10-15(13)24(22-12-6-5-7-12)20(26)17(18)19-21-14-9-2-4-11-16(14)29(27,28)23-19/h1-4,8-12,22,25H,5-7H2,(H,21,23)
InChIKey
XWBQMUCPNPVEKU-UHFFFAOYSA-N
Compound name
1-(cyclobutylamino)-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

3
References

16
Patents

410.1049 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.11218 191.9
[M+Na]+ 433.09412 199.4
[M-H]- 409.09762 196.0
[M+NH4]+ 428.13872 194.4
[M+K]+ 449.06806 195.6
[M+H-H2O]+ 393.10216 175.6
[M+HCOO]- 455.10310 200.3
[M+CH3COO]- 469.11875 198.9
[M+Na-2H]- 431.07957 196.3
[M]+ 410.10435 200.2
[M]- 410.10545 200.2
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