CID 3076100

Brn 3623578

Structural Information

Molecular Formula
C18H13ClN4
SMILES
CC1=NN=C2N1N=C(C=C2C3=CC=CC=C3)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C18H13ClN4/c1-12-20-21-18-16(13-5-3-2-4-6-13)11-17(22-23(12)18)14-7-9-15(19)10-8-14/h2-11H,1H3
InChIKey
GKPFOIYAANVYFZ-UHFFFAOYSA-N
Compound name
6-(4-chlorophenyl)-3-methyl-8-phenyl-[1,2,4]triazolo[4,3-b]pyridazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

320.0829 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.09018 174.9
[M+Na]+ 343.07212 187.7
[M-H]- 319.07562 180.9
[M+NH4]+ 338.11672 187.2
[M+K]+ 359.04606 178.8
[M+H-H2O]+ 303.08016 163.2
[M+HCOO]- 365.08110 190.5
[M+CH3COO]- 379.09675 186.2
[M+Na-2H]- 341.05757 180.1
[M]+ 320.08235 179.0
[M]- 320.08345 179.0
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.