PubChemLite - Component 3p-24 (C34H37Cl3N4O4)

Structural Information

Molecular Formula

SMILES

CCC(C)(C)C1=CC(=C(C=C1)OCC(=O)NC2=CC=CC(=C2)C(=O)NC3=NN(C(=O)C3)C4=C(C=C(C=C4Cl)Cl)Cl)C(C)(C)CC

InChI

InChI=1S/C34H37Cl3N4O4/c1-7-33(3,4)21-12-13-27(24(15-21)34(5,6)8-2)45-19-29(42)38-23-11-9-10-20(14-23)32(44)39-28-18-30(43)41(40-28)31-25(36)16-22(35)17-26(31)37/h9-17H,7-8,18-19H2,1-6H3,(H,38,42)(H,39,40,44)

InChIKey

QDIMMGOJTIUSOA-UHFFFAOYSA-N

Compound name

3-[[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]amino]-N-[5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]benzamide

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]+	671.19533	260.7
[M+Na]+	693.17727	265.8
[M-H]-	669.18077	269.4
[M+NH4]+	688.22187	261.3
[M+K]+	709.15121	259.3
[M+H-H2O]+	653.18531	250.1
[M+HCOO]-	715.18625	260.7
[M+CH3COO]-	729.20190	273.2
[M+Na-2H]-	691.16272	254.4
[M]+	670.18750	269.1
[M]-	670.18860	269.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

671.19533

260.7

[M+Na]+

693.17727

265.8

[M-H]-

669.18077

269.4

[M+NH4]+

688.22187

261.3

[M+K]+

709.15121

259.3

[M+H-H2O]+

653.18531

250.1

[M+HCOO]-

715.18625

260.7

[M+CH3COO]-

729.20190

273.2

[M+Na-2H]-

691.16272

254.4

[M]+

670.18750

269.1

[M]-

670.18860

269.1

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

Component 3p-24

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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