CID 11610553

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

Structural Information

Molecular Formula
C24H18N4O
SMILES
C1=CC=C2C(=C1)C=CC(=N2)COC3=CC=C(C=C3)C4=C(C=NN4)C5=CC=NC=C5
InChI
InChI=1S/C24H18N4O/c1-2-4-23-18(3-1)5-8-20(27-23)16-29-21-9-6-19(7-10-21)24-22(15-26-28-24)17-11-13-25-14-12-17/h1-15H,16H2,(H,26,28)
InChIKey
VRWJZGHUCOFGPZ-UHFFFAOYSA-N
Compound name
2-[[4-(4-pyridin-4-yl-1H-pyrazol-5-yl)phenoxy]methyl]quinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

344
Patents

378.14807 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.15535 190.9
[M+Na]+ 401.13729 199.8
[M-H]- 377.14079 198.2
[M+NH4]+ 396.18189 198.1
[M+K]+ 417.11123 190.2
[M+H-H2O]+ 361.14533 177.6
[M+HCOO]- 423.14627 208.8
[M+CH3COO]- 437.16192 199.6
[M+Na-2H]- 399.12274 196.4
[M]+ 378.14752 191.0
[M]- 378.14862 191.0
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