CID 3070777

86871-46-7

Structural Information

Molecular Formula

C₁₇H₂₂ClN₃O

SMILES

C1CCN(CC1)CCCOC2=NNC(=C2)C3=CC=C(C=C3)Cl

InChI

InChI=1S/C17H22ClN3O/c18-15-7-5-14(6-8-15)16-13-17(20-19-16)22-12-4-11-21-9-2-1-3-10-21/h5-8,13H,1-4,9-12H2,(H,19,20)

InChIKey

IJKMZKAORXPIKH-UHFFFAOYSA-N

Compound name

1-[3-[[5-(4-chlorophenyl)-1H-pyrazol-3-yl]oxy]propyl]piperidine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 319.14514 Da
Monoisotopic Mass: 4.0
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]+	320.152416	175.9
[M+Na]+	342.134358	181.2
[M-H]-	318.137864	178.7
[M+NH4]+	337.178963	187.3
[M+K]+	358.108298	174.3
[M+H-H2O]+	302.142400	165.0
[M+HCOO]-	364.143341	186.8
[M+CH3COO]-	378.158991	184.3
[M+Na-2H]-	340.119806	176.2
[M]+	319.14459142	173.5
[M]-	319.14568858	173.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe