CID 57654476

Jnj-38877618

Structural Information

Molecular Formula
C20H12F2N6
SMILES
C1=CC2=C(C=CC(=C2)C(C3=NN=C4N3N=C(C=C4)C5=CC=NC=C5)(F)F)N=C1
InChI
InChI=1S/C20H12F2N6/c21-20(22,15-3-4-16-14(12-15)2-1-9-24-16)19-26-25-18-6-5-17(27-28(18)19)13-7-10-23-11-8-13/h1-12H
InChIKey
KOAWAWHSMVKCON-UHFFFAOYSA-N
Compound name
6-[difluoro-(6-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]quinoline
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2045
Patents

374.10916 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.11644 190.4
[M+Na]+ 397.09838 202.2
[M-H]- 373.10188 192.3
[M+NH4]+ 392.14298 197.1
[M+K]+ 413.07232 192.1
[M+H-H2O]+ 357.10642 175.3
[M+HCOO]- 419.10736 202.8
[M+CH3COO]- 433.12301 198.5
[M+Na-2H]- 395.08383 197.9
[M]+ 374.10861 189.7
[M]- 374.10971 189.7
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