PubChemLite - N-(4-chloro-3-((4,5-dihydro-5-oxo-1-(2,4,6-trichlorophenyl)-1h-pyrazol-3-yl)amino)phenyl)myristamide (C29H36Cl4N4O2)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCC(=O)NC1=CC(=C(C=C1)Cl)N=C2CC(=O)N(N2)C3=C(C=C(C=C3Cl)Cl)Cl

InChI

InChI=1S/C29H36Cl4N4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-27(38)34-21-14-15-22(31)25(18-21)35-26-19-28(39)37(36-26)29-23(32)16-20(30)17-24(29)33/h14-18H,2-13,19H2,1H3,(H,34,38)(H,35,36)

InChIKey

UDVIVSCMZQLZQL-UHFFFAOYSA-N

Compound name

N-[4-chloro-3-[[5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]tetradecanamide

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]+	613.16652	248.5
[M+Na]+	635.14846	252.8
[M-H]-	611.15196	250.4
[M+NH4]+	630.19306	251.4
[M+K]+	651.12240	243.1
[M+H-H2O]+	595.15650	238.2
[M+HCOO]-	657.15744	245.5
[M+CH3COO]-	671.17309	260.4
[M+Na-2H]-	633.13391	238.2
[M]+	612.15869	253.2
[M]-	612.15979	253.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

613.16652

248.5

[M+Na]+

635.14846

252.8

[M-H]-

611.15196

250.4

[M+NH4]+

630.19306

251.4

[M+K]+

651.12240

243.1

[M+H-H2O]+

595.15650

238.2

[M+HCOO]-

657.15744

245.5

[M+CH3COO]-

671.17309

260.4

[M+Na-2H]-

633.13391

238.2

[M]+

612.15869

253.2

[M]-

612.15979

253.2

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

N-(4-chloro-3-((4,5-dihydro-5-oxo-1-(2,4,6-trichlorophenyl)-1h-pyrazol-3-yl)amino)phenyl)myristamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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