CID 135508151

Pyridazinone derivative, 8e

Structural Information

Molecular Formula
C23H25N5O6S2
SMILES
CC(C)CCN1C(=O)C(=C(C(=N1)C2=CC=CS2)O)C3=NS(=O)(=O)C4=C(N3)C=CC(=C4)OC(C)C(=O)N
InChI
InChI=1S/C23H25N5O6S2/c1-12(2)8-9-28-23(31)18(20(29)19(26-28)16-5-4-10-35-16)22-25-15-7-6-14(34-13(3)21(24)30)11-17(15)36(32,33)27-22/h4-7,10-13,29H,8-9H2,1-3H3,(H2,24,30)(H,25,27)
InChIKey
BPHLZVCJUQBQLM-UHFFFAOYSA-N
Compound name
2-[[3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-thiophen-2-ylpyridazin-4-yl]-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-7-yl]oxy]propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

531.12463 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 532.13191 215.3
[M+Na]+ 554.11385 222.6
[M-H]- 530.11735 218.0
[M+NH4]+ 549.15845 218.9
[M+K]+ 570.08779 216.2
[M+H-H2O]+ 514.12189 208.4
[M+HCOO]- 576.12283 218.0
[M+CH3COO]- 590.13848 242.1
[M+Na-2H]- 552.09930 213.5
[M]+ 531.12408 220.6
[M]- 531.12518 220.6
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.