CID 6482599

Chembl349897

Structural Information

Molecular Formula

C₁₉H₂₇ClN₂O₂

SMILES

CCC1=C(C(=NN1)CC)CCCCCOC2=C(C=C(C=C2)OC)Cl

InChI

InChI=1S/C19H27ClN2O2/c1-4-17-15(18(5-2)22-21-17)9-7-6-8-12-24-19-11-10-14(23-3)13-16(19)20/h10-11,13H,4-9,12H2,1-3H3,(H,21,22)

InChIKey

NIMCWOUCHUVKBJ-UHFFFAOYSA-N

Compound name

4-[5-(2-chloro-4-methoxyphenoxy)pentyl]-3,5-diethyl-1H-pyrazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 6
Patents: 350.17612 Da
Monoisotopic Mass: 5.7
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]+	351.18340	185.7
[M+Na]+	373.16534	193.7
[M-H]-	349.16884	188.0
[M+NH4]+	368.20994	198.7
[M+K]+	389.13928	187.1
[M+H-H2O]+	333.17338	177.0
[M+HCOO]-	395.17432	200.6
[M+CH3COO]-	409.18997	211.8
[M+Na-2H]-	371.15079	184.6
[M]+	350.17557	192.7
[M]-	350.17667	192.7

Literature stripe

literature stripe

Patent stripe

patents stripe