PubChemLite - 1-[4-[6-(2-chloro-4-methoxy-phenoxy)hexyl]-3,5-diethyl-pyrazol-1-yl]-5-morpholino-pentan-2-one (C29H44ClN3O4)

Structural Information

Molecular Formula

SMILES

CCC1=C(C(=NN1CC(=O)CCCN2CCOCC2)CC)CCCCCCOC3=C(C=C(C=C3)OC)Cl

InChI

InChI=1S/C29H44ClN3O4/c1-4-27-25(12-8-6-7-9-18-37-29-14-13-24(35-3)21-26(29)30)28(5-2)33(31-27)22-23(34)11-10-15-32-16-19-36-20-17-32/h13-14,21H,4-12,15-20,22H2,1-3H3

InChIKey

BZIVMRQHCHGMRQ-UHFFFAOYSA-N

Compound name

1-[4-[6-(2-chloro-4-methoxyphenoxy)hexyl]-3,5-diethylpyrazol-1-yl]-5-morpholin-4-ylpentan-2-one

Related CIDs

2D Structure

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]+	534.30934	236.7
[M+Na]+	556.29128	239.3
[M-H]-	532.29478	240.8
[M+NH4]+	551.33588	239.1
[M+K]+	572.26522	233.5
[M+H-H2O]+	516.29932	224.1
[M+HCOO]-	578.30026	243.8
[M+CH3COO]-	592.31591	248.2
[M+Na-2H]-	554.27673	228.9
[M]+	533.30151	244.9
[M]-	533.30261	244.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

534.30934

236.7

[M+Na]+

556.29128

239.3

[M-H]-

532.29478

240.8

[M+NH4]+

551.33588

239.1

[M+K]+

572.26522

233.5

[M+H-H2O]+

516.29932

224.1

[M+HCOO]-

578.30026

243.8

[M+CH3COO]-

592.31591

248.2

[M+Na-2H]-

554.27673

228.9

[M]+

533.30151

244.9

[M]-

533.30261

244.9

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

1-[4-[6-(2-chloro-4-methoxy-phenoxy)hexyl]-3,5-diethyl-pyrazol-1-yl]-5-morpholino-pentan-2-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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