CID 24871823

959584-91-9

Structural Information

Molecular Formula
C20H17N7
SMILES
C[C@@H](C1=CC2=C(C=C1)N=CC=C2)C3=NN=C4N3N=C(C=C4)C5=CN(N=C5)C
InChI
InChI=1S/C20H17N7/c1-13(14-5-6-17-15(10-14)4-3-9-21-17)20-24-23-19-8-7-18(25-27(19)20)16-11-22-26(2)12-16/h3-13H,1-2H3/t13-/m0/s1
InChIKey
VQYHPUHKYSSEOB-ZDUSSCGKSA-N
Compound name
6-[(1S)-1-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]quinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

64
Patents

355.15454 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.16182 186.0
[M+Na]+ 378.14376 198.8
[M-H]- 354.14726 190.7
[M+NH4]+ 373.18836 194.6
[M+K]+ 394.11770 190.1
[M+H-H2O]+ 338.15180 173.4
[M+HCOO]- 400.15274 202.4
[M+CH3COO]- 414.16839 195.7
[M+Na-2H]- 376.12921 189.6
[M]+ 355.15399 190.6
[M]- 355.15509 190.6
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