PubChemLite - Einecs 265-703-9 (C41H51Cl3N4O4)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCC1=CC(=CC=C1)OC(CC)C(=O)NC2=CC=CC(=C2)C(=O)NC3=NN(C(=O)C3)C4=C(C=C(C=C4Cl)Cl)Cl

InChI

InChI=1S/C41H51Cl3N4O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-19-29-20-17-23-33(24-29)52-36(4-2)41(51)45-32-22-18-21-30(25-32)40(50)46-37-28-38(49)48(47-37)39-34(43)26-31(42)27-35(39)44/h17-18,20-27,36H,3-16,19,28H2,1-2H3,(H,45,51)(H,46,47,50)

InChIKey

DLVYTBVBYGPNNB-UHFFFAOYSA-N

Compound name

N-[5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]-3-[2-(3-pentadecylphenoxy)butanoylamino]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]+	769.30488	285.1
[M+Na]+	791.28682	285.6
[M-H]-	767.29032	291.2
[M+NH4]+	786.33142	281.2
[M+K]+	807.26076	276.8
[M+H-H2O]+	751.29486	272.1
[M+HCOO]-	813.29580	285.1
[M+CH3COO]-	827.31145	289.6
[M+Na-2H]-	789.27227	272.9
[M]+	768.29705	295.7
[M]-	768.29815	295.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

769.30488

285.1

[M+Na]+

791.28682

285.6

[M-H]-

767.29032

291.2

[M+NH4]+

786.33142

281.2

[M+K]+

807.26076

276.8

[M+H-H2O]+

751.29486

272.1

[M+HCOO]-

813.29580

285.1

[M+CH3COO]-

827.31145

289.6

[M+Na-2H]-

789.27227

272.9

[M]+

768.29705

295.7

[M]-

768.29815

295.7

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

Einecs 265-703-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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