CID 155447

69982-18-9

Structural Information

Molecular Formula

C₂₀H₂₉ClN₂O₂

SMILES

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

InChI

InChI=1S/C20H29ClN2O2/c1-4-18-16(19(5-2)23-22-18)10-8-6-7-9-13-25-20-12-11-15(24-3)14-17(20)21/h11-12,14H,4-10,13H2,1-3H3,(H,22,23)

InChIKey

ABAXWMATQNAOLI-UHFFFAOYSA-N

Compound name

4-[6-(2-chloro-4-methoxyphenoxy)hexyl]-3,5-diethyl-1H-pyrazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 7
Patents: 364.19174 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]+	365.19902	190.2
[M+Na]+	387.18096	197.8
[M-H]-	363.18446	192.3
[M+NH4]+	382.22556	202.6
[M+K]+	403.15490	190.8
[M+H-H2O]+	347.18900	181.3
[M+HCOO]-	409.18994	204.8
[M+CH3COO]-	423.20559	214.7
[M+Na-2H]-	385.16641	188.5
[M]+	364.19119	197.5
[M]-	364.19229	197.5

Literature stripe

literature stripe

Patent stripe

patents stripe