PubChemLite - Benzeneacetamide, n-[4-[1-acetyl-4,5-dihydro-5-[(e)-2-phenylethenyl]-1h-pyrazol-3-yl]phenyl]-4-chloro-.alpha.-(1-methylethyl)- (C30H30ClN3O2)

Structural Information

Molecular Formula

SMILES

CC(C)C(C1=CC=C(C=C1)Cl)C(=O)NC2=CC=C(C=C2)C3=NN(C(C3)/C=C/C4=CC=CC=C4)C(=O)C

InChI

InChI=1S/C30H30ClN3O2/c1-20(2)29(24-10-14-25(31)15-11-24)30(36)32-26-16-12-23(13-17-26)28-19-27(34(33-28)21(3)35)18-9-22-7-5-4-6-8-22/h4-18,20,27,29H,19H2,1-3H3,(H,32,36)/b18-9+

InChIKey

OCIRZWBEZAVOCV-GIJQJNRQSA-N

Compound name

N-[4-[2-acetyl-3-[(E)-2-phenylethenyl]-3,4-dihydropyrazol-5-yl]phenyl]-2-(4-chlorophenyl)-3-methylbutanamide

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]+	500.20995	224.5
[M+Na]+	522.19189	228.1
[M-H]-	498.19539	233.8
[M+NH4]+	517.23649	229.8
[M+K]+	538.16583	220.1
[M+H-H2O]+	482.19993	212.7
[M+HCOO]-	544.20087	235.9
[M+CH3COO]-	558.21652	242.9
[M+Na-2H]-	520.17734	218.1
[M]+	499.20212	225.6
[M]-	499.20322	225.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

500.20995

224.5

[M+Na]+

522.19189

228.1

[M-H]-

498.19539

233.8

[M+NH4]+

517.23649

229.8

[M+K]+

538.16583

220.1

[M+H-H2O]+

482.19993

212.7

[M+HCOO]-

544.20087

235.9

[M+CH3COO]-

558.21652

242.9

[M+Na-2H]-

520.17734

218.1

[M]+

499.20212

225.6

[M]-

499.20322

225.6

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

Benzeneacetamide, n-[4-[1-acetyl-4,5-dihydro-5-[(e)-2-phenylethenyl]-1h-pyrazol-3-yl]phenyl]-4-chloro-.alpha.-(1-methylethyl)-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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