CID 135468108

Pyridazinone derivative, 8i

Structural Information

Molecular Formula
C22H23N5O7S2
SMILES
CC(C)CCN1C(=O)C(=C(C(=N1)C2=CC=CS2)O)C3=NS(=O)(=O)C4=C(N3)C=CC(=C4)OCC(=O)NO
InChI
InChI=1S/C22H23N5O7S2/c1-12(2)7-8-27-22(30)18(20(29)19(24-27)15-4-3-9-35-15)21-23-14-6-5-13(34-11-17(28)25-31)10-16(14)36(32,33)26-21/h3-6,9-10,12,29,31H,7-8,11H2,1-2H3,(H,23,26)(H,25,28)
InChIKey
QQQNUPKTFJRVEI-UHFFFAOYSA-N
Compound name
N-hydroxy-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]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

533.1039 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 534.11118 213.5
[M+Na]+ 556.09312 220.7
[M-H]- 532.09662 215.4
[M+NH4]+ 551.13772 216.5
[M+K]+ 572.06706 214.2
[M+H-H2O]+ 516.10116 206.6
[M+HCOO]- 578.10210 216.8
[M+CH3COO]- 592.11775 238.6
[M+Na-2H]- 554.07857 214.0
[M]+ 533.10335 219.4
[M]- 533.10445 219.4
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.