PubChemLite - 31522-10-8 (C35H50ClN3O6S)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCC1=C(C=C(C(=C1)Cl)C)OCCOC(=O)NC2=NN(C(=O)C2C)C3=CC=C(C=C3)S(=O)(=O)C

InChI

InChI=1S/C35H50ClN3O6S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-28-25-31(36)26(2)24-32(28)44-22-23-45-35(41)37-33-27(3)34(40)39(38-33)29-18-20-30(21-19-29)46(4,42)43/h18-21,24-25,27H,5-17,22-23H2,1-4H3,(H,37,38,41)

InChIKey

AQLADWRJWIVBQK-UHFFFAOYSA-N

Compound name

2-(4-chloro-5-methyl-2-tetradecylphenoxy)ethyl N-[4-methyl-1-(4-methylsulfonylphenyl)-5-oxo-4H-pyrazol-3-yl]carbamate

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]+	676.31818	267.7
[M+Na]+	698.30012	270.4
[M-H]-	674.30362	273.6
[M+NH4]+	693.34472	267.8
[M+K]+	714.27406	263.1
[M+H-H2O]+	658.30816	257.0
[M+HCOO]-	720.30910	273.6
[M+CH3COO]-	734.32475	273.3
[M+Na-2H]-	696.28557	259.1
[M]+	675.31035	282.1
[M]-	675.31145	282.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

676.31818

267.7

[M+Na]+

698.30012

270.4

[M-H]-

674.30362

273.6

[M+NH4]+

693.34472

267.8

[M+K]+

714.27406

263.1

[M+H-H2O]+

658.30816

257.0

[M+HCOO]-

720.30910

273.6

[M+CH3COO]-

734.32475

273.3

[M+Na-2H]-

696.28557

259.1

[M]+

675.31035

282.1

[M]-

675.31145

282.1

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

31522-10-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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