CID 135520493

Chembl556702

Structural Information

Molecular Formula
C19H19N3O4S2
SMILES
CC(C)CCN1C2=C(C(=C(C1=O)C3=NS(=O)(=O)C4=CC=CC=C4N3)O)SC=C2
InChI
InChI=1S/C19H19N3O4S2/c1-11(2)7-9-22-13-8-10-27-17(13)16(23)15(19(22)24)18-20-12-5-3-4-6-14(12)28(25,26)21-18/h3-6,8,10-11,23H,7,9H2,1-2H3,(H,20,21)
InChIKey
YDADJNHPBCJIGY-UHFFFAOYSA-N
Compound name
6-(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)-7-hydroxy-4-(3-methylbutyl)thieno[3,2-b]pyridin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

9
Patents

417.0817 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 418.08898 191.1
[M+Na]+ 440.07092 203.3
[M-H]- 416.07442 194.0
[M+NH4]+ 435.11552 203.3
[M+K]+ 456.04486 195.5
[M+H-H2O]+ 400.07896 185.2
[M+HCOO]- 462.07990 197.4
[M+CH3COO]- 476.09555 200.3
[M+Na-2H]- 438.05637 193.0
[M]+ 417.08115 197.9
[M]- 417.08225 197.9
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