CID 6482608

Chembl162725

Structural Information

Molecular Formula
C26H33ClN2O2
SMILES
CCC1=C(C(=NN1C2=CC=CC=C2)CC)CCCCCCOC3=C(C=C(C=C3)OC)Cl
InChI
InChI=1S/C26H33ClN2O2/c1-4-24-22(25(5-2)29(28-24)20-13-9-8-10-14-20)15-11-6-7-12-18-31-26-17-16-21(30-3)19-23(26)27/h8-10,13-14,16-17,19H,4-7,11-12,15,18H2,1-3H3
InChIKey
POCLVRZAOGXBEY-UHFFFAOYSA-N
Compound name
4-[6-(2-chloro-4-methoxyphenoxy)hexyl]-3,5-diethyl-1-phenylpyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

440.22305 Da
Monoisotopic Mass

7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.23033 212.0
[M+Na]+ 463.21227 219.5
[M-H]- 439.21577 218.4
[M+NH4]+ 458.25687 221.6
[M+K]+ 479.18621 211.6
[M+H-H2O]+ 423.22031 200.8
[M+HCOO]- 485.22125 227.2
[M+CH3COO]- 499.23690 231.6
[M+Na-2H]- 461.19772 208.9
[M]+ 440.22250 221.0
[M]- 440.22360 221.0
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