CID 6482600

Chembl162045

Structural Information

Molecular Formula

C₂₁H₃₁ClN₂O₂

SMILES

CCC1=C(C(=NN1)CC)CCCCCCCOC2=C(C=C(C=C2)OC)Cl

InChI

InChI=1S/C21H31ClN2O2/c1-4-19-17(20(5-2)24-23-19)11-9-7-6-8-10-14-26-21-13-12-16(25-3)15-18(21)22/h12-13,15H,4-11,14H2,1-3H3,(H,23,24)

InChIKey

DLQFBDFSWFJIDD-UHFFFAOYSA-N

Compound name

4-[7-(2-chloro-4-methoxyphenoxy)heptyl]-3,5-diethyl-1H-pyrazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 6
Patents: 378.2074 Da
Monoisotopic Mass: 6.7
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]+	379.21468	194.6
[M+Na]+	401.19662	201.8
[M-H]-	377.20012	196.6
[M+NH4]+	396.24122	206.5
[M+K]+	417.17056	194.6
[M+H-H2O]+	361.20466	185.5
[M+HCOO]-	423.20560	208.9
[M+CH3COO]-	437.22125	217.6
[M+Na-2H]-	399.18207	192.4
[M]+	378.20685	202.3
[M]-	378.20795	202.3

Literature stripe

literature stripe

Patent stripe

patents stripe