CID 6482616

Chembl161909

Structural Information

Molecular Formula
C24H38ClN3O2
SMILES
CCC1=C(C(=NN1CCN(C)C)CC)CCCCCCOC2=C(C=C(C=C2)OC)Cl
InChI
InChI=1S/C24H38ClN3O2/c1-6-22-20(23(7-2)28(26-22)16-15-27(3)4)12-10-8-9-11-17-30-24-14-13-19(29-5)18-21(24)25/h13-14,18H,6-12,15-17H2,1-5H3
InChIKey
MHYMRRLIJJOMKS-UHFFFAOYSA-N
Compound name
2-[4-[6-(2-chloro-4-methoxyphenoxy)hexyl]-3,5-diethylpyrazol-1-yl]-N,N-dimethylethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

435.26526 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 436.27254 212.4
[M+Na]+ 458.25448 218.7
[M-H]- 434.25798 217.0
[M+NH4]+ 453.29908 223.2
[M+K]+ 474.22842 213.1
[M+H-H2O]+ 418.26252 202.2
[M+HCOO]- 480.26346 228.6
[M+CH3COO]- 494.27911 238.3
[M+Na-2H]- 456.23993 208.2
[M]+ 435.26471 224.0
[M]- 435.26581 224.0
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