CID 5356681

Nsc64808

Structural Information

Molecular Formula
C19H12Cl4N4S2
SMILES
C1=CC(=C(C=C1CSC2=NN=C(C3=C2NC=N3)SCC4=CC(=C(C=C4)Cl)Cl)Cl)Cl
InChI
InChI=1S/C19H12Cl4N4S2/c20-12-3-1-10(5-14(12)22)7-28-18-16-17(25-9-24-16)19(27-26-18)29-8-11-2-4-13(21)15(23)6-11/h1-6,9H,7-8H2,(H,24,25)
InChIKey
VUXXVYNJUYORBR-UHFFFAOYSA-N
Compound name
4,7-bis[(3,4-dichlorophenyl)methylsulfanyl]-1H-imidazo[4,5-d]pyridazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

499.92575 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 500.93303 197.0
[M+Na]+ 522.91497 209.7
[M-H]- 498.91847 199.1
[M+NH4]+ 517.95957 204.2
[M+K]+ 538.88891 200.7
[M+H-H2O]+ 482.92301 189.9
[M+HCOO]- 544.92395 186.6
[M+CH3COO]- 558.93960 203.7
[M+Na-2H]- 520.90042 193.8
[M]+ 499.92520 203.4
[M]- 499.92630 203.4
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.