CID 248735

3,4,5-tris((4-fluorobenzyl)thio)pyridazine

Structural Information

Molecular Formula
C25H19F3N2S3
SMILES
C1=CC(=CC=C1CSC2=CN=NC(=C2SCC3=CC=C(C=C3)F)SCC4=CC=C(C=C4)F)F
InChI
InChI=1S/C25H19F3N2S3/c26-20-7-1-17(2-8-20)14-31-23-13-29-30-25(33-16-19-5-11-22(28)12-6-19)24(23)32-15-18-3-9-21(27)10-4-18/h1-13H,14-16H2
InChIKey
DMOZVRJLKUYZBR-UHFFFAOYSA-N
Compound name
3,4,5-tris[(4-fluorophenyl)methylsulfanyl]pyridazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

500.06625 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 501.07353 203.5
[M+Na]+ 523.05547 213.6
[M-H]- 499.05897 207.8
[M+NH4]+ 518.10007 208.7
[M+K]+ 539.02941 200.1
[M+H-H2O]+ 483.06351 190.9
[M+HCOO]- 545.06445 205.9
[M+CH3COO]- 559.08010 209.8
[M+Na-2H]- 521.04092 201.5
[M]+ 500.06570 203.5
[M]- 500.06680 203.5
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.