CID 3038525

209410-46-8

Structural Information

Molecular Formula
C19H9Cl2F2N3OS
SMILES
C1=CC(=C(C(=C1)Cl)C2=C3C=CC(=NN3C=NC2=O)SC4=C(C=C(C=C4)F)F)Cl
InChI
InChI=1S/C19H9Cl2F2N3OS/c20-11-2-1-3-12(21)17(11)18-14-5-7-16(25-26(14)9-24-19(18)27)28-15-6-4-10(22)8-13(15)23/h1-9H
InChIKey
VEPKQEUBKLEPRA-UHFFFAOYSA-N
Compound name
5-(2,6-dichlorophenyl)-2-(2,4-difluorophenyl)sulfanylpyrimido[1,6-b]pyridazin-6-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

67
References

5431
Patents

434.98114 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.98842 191.2
[M+Na]+ 457.97036 205.7
[M-H]- 433.97386 195.6
[M+NH4]+ 453.01496 200.2
[M+K]+ 473.94430 195.5
[M+H-H2O]+ 417.97840 179.6
[M+HCOO]- 479.97934 194.4
[M+CH3COO]- 493.99499 200.6
[M+Na-2H]- 455.95581 192.1
[M]+ 434.98059 196.7
[M]- 434.98169 196.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe