PubChemLite - Benzeneacetamide, n-[4-[1-acetyl-5-(2-chlorophenyl)-4,5-dihydro-1h-pyrazol-3-yl]phenyl]-4-chloro-.alpha.-(1-methylethyl)- (C28H27Cl2N3O2)

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)C4=CC=CC=C4Cl)C(=O)C

InChI

InChI=1S/C28H27Cl2N3O2/c1-17(2)27(20-8-12-21(29)13-9-20)28(35)31-22-14-10-19(11-15-22)25-16-26(33(32-25)18(3)34)23-6-4-5-7-24(23)30/h4-15,17,26-27H,16H2,1-3H3,(H,31,35)

InChIKey

NKWSARBOTQTSHZ-UHFFFAOYSA-N

Compound name

N-[4-[2-acetyl-3-(2-chlorophenyl)-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]+	508.15532	221.1
[M+Na]+	530.13726	226.7
[M-H]-	506.14076	230.3
[M+NH4]+	525.18186	227.2
[M+K]+	546.11120	218.9
[M+H-H2O]+	490.14530	210.2
[M+HCOO]-	552.14624	228.1
[M+CH3COO]-	566.16189	227.6
[M+Na-2H]-	528.12271	214.6
[M]+	507.14749	224.6
[M]-	507.14859	224.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

508.15532

221.1

[M+Na]+

530.13726

226.7

[M-H]-

506.14076

230.3

[M+NH4]+

525.18186

227.2

[M+K]+

546.11120

218.9

[M+H-H2O]+

490.14530

210.2

[M+HCOO]-

552.14624

228.1

[M+CH3COO]-

566.16189

227.6

[M+Na-2H]-

528.12271

214.6

[M]+

507.14749

224.6

[M]-

507.14859

224.6

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-5-(2-chlorophenyl)-4,5-dihydro-1h-pyrazol-3-yl]phenyl]-4-chloro-.alpha.-(1-methylethyl)-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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