CID 6482617

Chembl350389

Structural Information

Molecular Formula
C25H32ClN3O2
SMILES
CCC1=C(C(=NN1C2=CC=CC=N2)CC)CCCCCCOC3=C(C=C(C=C3)OC)Cl
InChI
InChI=1S/C25H32ClN3O2/c1-4-22-20(23(5-2)29(28-22)25-13-9-10-16-27-25)12-8-6-7-11-17-31-24-15-14-19(30-3)18-21(24)26/h9-10,13-16,18H,4-8,11-12,17H2,1-3H3
InChIKey
OUJHRWKGYOQFTR-UHFFFAOYSA-N
Compound name
2-[4-[6-(2-chloro-4-methoxyphenoxy)hexyl]-3,5-diethylpyrazol-1-yl]pyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

441.2183 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 442.22558 211.2
[M+Na]+ 464.20752 218.9
[M-H]- 440.21102 216.3
[M+NH4]+ 459.25212 219.3
[M+K]+ 480.18146 211.1
[M+H-H2O]+ 424.21556 199.1
[M+HCOO]- 486.21650 225.2
[M+CH3COO]- 500.23215 231.3
[M+Na-2H]- 462.19297 208.6
[M]+ 441.21775 220.2
[M]- 441.21885 220.2
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