CID 6482625

Chembl164516

Structural Information

Molecular Formula

C₂₀H₃₀N₂O₂

SMILES

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

InChI

InChI=1S/C20H30N2O2/c1-4-19-18(20(5-2)22-21-19)10-8-6-7-9-15-24-17-13-11-16(23-3)12-14-17/h11-14H,4-10,15H2,1-3H3,(H,21,22)

InChIKey

XWHJCWPYDADDMA-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 5
Patents: 330.23074 Da
Monoisotopic Mass: 5.6
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]+	331.23802	183.6
[M+Na]+	353.21996	189.6
[M-H]-	329.22346	185.7
[M+NH4]+	348.26456	196.3
[M+K]+	369.19390	184.4
[M+H-H2O]+	313.22800	174.2
[M+HCOO]-	375.22894	203.0
[M+CH3COO]-	389.24459	210.0
[M+Na-2H]-	351.20541	183.3
[M]+	330.23019	188.7
[M]-	330.23129	188.7

Literature stripe

literature stripe

Patent stripe

patents stripe