CID 6482624

Chembl164208

Structural Information

Molecular Formula

C₁₉H₂₇ClN₂O

SMILES

CCC1=C(C(=NN1)CC)CCCCCCOC2=CC=C(C=C2)Cl

InChI

InChI=1S/C19H27ClN2O/c1-3-18-17(19(4-2)22-21-18)9-7-5-6-8-14-23-16-12-10-15(20)11-13-16/h10-13H,3-9,14H2,1-2H3,(H,21,22)

InChIKey

LCQAYIIUGGIMRS-UHFFFAOYSA-N

Compound name

4-[6-(4-chlorophenoxy)hexyl]-3,5-diethyl-1H-pyrazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 5
Patents: 334.18118 Da
Monoisotopic Mass: 6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	335.18846	182.9
[M+Na]+	357.17040	190.2
[M-H]-	333.17390	184.8
[M+NH4]+	352.21500	196.3
[M+K]+	373.14434	182.9
[M+H-H2O]+	317.17844	174.0
[M+HCOO]-	379.17938	197.6
[M+CH3COO]-	393.19503	208.6
[M+Na-2H]-	355.15585	182.4
[M]+	334.18063	188.1
[M]-	334.18173	188.1

Literature stripe

literature stripe

Patent stripe

patents stripe