CID 9844960

K-832

Structural Information

Molecular Formula
C24H19ClN2OS
SMILES
CSC1=CC=C(C=C1)C2=NN(C(=O)C=C2C3=CC=C(C=C3)Cl)CC4=CC=CC=C4
InChI
InChI=1S/C24H19ClN2OS/c1-29-21-13-9-19(10-14-21)24-22(18-7-11-20(25)12-8-18)15-23(28)27(26-24)16-17-5-3-2-4-6-17/h2-15H,16H2,1H3
InChIKey
HEUAVAATAFEENP-UHFFFAOYSA-N
Compound name
2-benzyl-5-(4-chlorophenyl)-6-(4-methylsulfanylphenyl)pyridazin-3-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

100
Patents

418.09067 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.09795 199.1
[M+Na]+ 441.07989 209.7
[M-H]- 417.08339 209.3
[M+NH4]+ 436.12449 207.8
[M+K]+ 457.05383 199.8
[M+H-H2O]+ 401.08793 187.8
[M+HCOO]- 463.08887 210.6
[M+CH3COO]- 477.10452 208.6
[M+Na-2H]- 439.06534 199.8
[M]+ 418.09012 203.9
[M]- 418.09122 203.9
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.