CID 135427946

4-(1,1-dioxo-4h-1$l^{6},2,4-benzothiadiazin-3-yl)-3-hydroxy-1-isopentyl-2h-pyrrol-5-one

Structural Information

Molecular Formula
C16H19N3O4S
SMILES
CC(C)CCN1CC(=C(C1=O)C2=NS(=O)(=O)C3=CC=CC=C3N2)O
InChI
InChI=1S/C16H19N3O4S/c1-10(2)7-8-19-9-12(20)14(16(19)21)15-17-11-5-3-4-6-13(11)24(22,23)18-15/h3-6,10,20H,7-9H2,1-2H3,(H,17,18)
InChIKey
KBYSBSMZMBXKMO-UHFFFAOYSA-N
Compound name
4-(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)-3-hydroxy-1-(3-methylbutyl)-2H-pyrrol-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

349.10962 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.11690 178.3
[M+Na]+ 372.09884 188.1
[M-H]- 348.10234 180.1
[M+NH4]+ 367.14344 191.8
[M+K]+ 388.07278 182.3
[M+H-H2O]+ 332.10688 171.6
[M+HCOO]- 394.10782 188.2
[M+CH3COO]- 408.12347 205.9
[M+Na-2H]- 370.08429 177.7
[M]+ 349.10907 180.8
[M]- 349.11017 180.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.