CID 6482601

Chembl349698

Structural Information

Molecular Formula

C₁₈H₂₅ClN₂O₂

SMILES

CC1=C(C(=NN1)C)CCCCCCOC2=C(C=C(C=C2)OC)Cl

InChI

InChI=1S/C18H25ClN2O2/c1-13-16(14(2)21-20-13)8-6-4-5-7-11-23-18-10-9-15(22-3)12-17(18)19/h9-10,12H,4-8,11H2,1-3H3,(H,20,21)

InChIKey

HZQYWRRDSRGONY-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 6
Patents: 336.16046 Da
Monoisotopic Mass: 5.3
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]+	337.16774	181.2
[M+Na]+	359.14968	189.7
[M-H]-	335.15318	183.7
[M+NH4]+	354.19428	194.8
[M+K]+	375.12362	183.2
[M+H-H2O]+	319.15772	172.7
[M+HCOO]-	381.15866	196.5
[M+CH3COO]-	395.17431	208.9
[M+Na-2H]-	357.13513	180.6
[M]+	336.15991	187.9
[M]-	336.16101	187.9

Literature stripe

literature stripe

Patent stripe

patents stripe