PubChemLite - Einecs 251-760-7 (C36H52ClN3O3)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCC1=CC(=CC=C1)OC(CC)C(=O)NC2=NN(C(=O)C2)C3=C(C=C(C=C3Cl)C)C

InChI

InChI=1S/C36H52ClN3O3/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-20-29-21-19-22-30(25-29)43-32(6-2)36(42)38-33-26-34(41)40(39-33)35-28(4)23-27(3)24-31(35)37/h19,21-25,32H,5-18,20,26H2,1-4H3,(H,38,39,42)

InChIKey

YVJFRAPRCAGGMR-UHFFFAOYSA-N

Compound name

N-[1-(2-chloro-4,6-dimethylphenyl)-5-oxo-4H-pyrazol-3-yl]-2-(3-pentadecylphenoxy)butanamide

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]+	610.37698	260.5
[M+Na]+	632.35892	262.1
[M-H]-	608.36242	265.4
[M+NH4]+	627.40352	262.6
[M+K]+	648.33286	253.4
[M+H-H2O]+	592.36696	248.1
[M+HCOO]-	654.36790	270.6
[M+CH3COO]-	668.38355	267.7
[M+Na-2H]-	630.34437	249.7
[M]+	609.36915	270.1
[M]-	609.37025	270.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

610.37698

260.5

[M+Na]+

632.35892

262.1

[M-H]-

608.36242

265.4

[M+NH4]+

627.40352

262.6

[M+K]+

648.33286

253.4

[M+H-H2O]+

592.36696

248.1

[M+HCOO]-

654.36790

270.6

[M+CH3COO]-

668.38355

267.7

[M+Na-2H]-

630.34437

249.7

[M]+

609.36915

270.1

[M]-

609.37025

270.1

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

Einecs 251-760-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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