CID 44141871

2-({4-[4-(pyridin-4-ylmethyl)-1h-pyrazol-3-yl]phenoxy}methyl)quinoline

Structural Information

Molecular Formula
C25H20N4O
SMILES
C1=CC=C2C(=C1)C=CC(=N2)COC3=CC=C(C=C3)C4=C(C=NN4)CC5=CC=NC=C5
InChI
InChI=1S/C25H20N4O/c1-2-4-24-19(3-1)5-8-22(28-24)17-30-23-9-6-20(7-10-23)25-21(16-27-29-25)15-18-11-13-26-14-12-18/h1-14,16H,15,17H2,(H,27,29)
InChIKey
RQDDHVVAAJVVKM-UHFFFAOYSA-N
Compound name
2-[[4-[4-(pyridin-4-ylmethyl)-1H-pyrazol-5-yl]phenoxy]methyl]quinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

44
Patents

392.1637 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.17098 195.1
[M+Na]+ 415.15292 203.5
[M-H]- 391.15642 202.2
[M+NH4]+ 410.19752 201.7
[M+K]+ 431.12686 193.7
[M+H-H2O]+ 375.16096 181.6
[M+HCOO]- 437.16190 212.7
[M+CH3COO]- 451.17755 203.4
[M+Na-2H]- 413.13837 200.0
[M]+ 392.16315 195.5
[M]- 392.16425 195.5
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