CID 46911863

Jnj-38877605

Structural Information

Molecular Formula
C19H13F2N7
SMILES
CN1C=C(C=N1)C2=NN3C(=NN=C3C(C4=CC5=C(C=C4)N=CC=C5)(F)F)C=C2
InChI
InChI=1S/C19H13F2N7/c1-27-11-13(10-23-27)16-6-7-17-24-25-18(28(17)26-16)19(20,21)14-4-5-15-12(9-14)3-2-8-22-15/h2-11H,1H3
InChIKey
JRWCBEOAFGHNNU-UHFFFAOYSA-N
Compound name
6-[difluoro-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

34
References

1227
Patents

377.12006 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.12734 189.7
[M+Na]+ 400.10928 203.6
[M-H]- 376.11278 192.3
[M+NH4]+ 395.15388 197.5
[M+K]+ 416.08322 194.2
[M+H-H2O]+ 360.11732 175.9
[M+HCOO]- 422.11826 203.6
[M+CH3COO]- 436.13391 198.8
[M+Na-2H]- 398.09473 194.4
[M]+ 377.11951 192.3
[M]- 377.12061 192.3
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