PubChemLite - Benzeneacetamide, n-[4-[1-acetyl-4,5-dihydro-5-(4-methoxyphenyl)-1h-pyrazol-3-yl]phenyl]-4-chloro-a-(1-methylethyl)- (C29H30ClN3O3)

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=C(C=C4)OC)C(=O)C

InChI

InChI=1S/C29H30ClN3O3/c1-18(2)28(22-5-11-23(30)12-6-22)29(35)31-24-13-7-20(8-14-24)26-17-27(33(32-26)19(3)34)21-9-15-25(36-4)16-10-21/h5-16,18,27-28H,17H2,1-4H3,(H,31,35)

InChIKey

LLJWFLZNIFMHSN-UHFFFAOYSA-N

Compound name

N-[4-[2-acetyl-3-(4-methoxyphenyl)-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]+	504.20485	222.9
[M+Na]+	526.18679	227.3
[M-H]-	502.19029	232.8
[M+NH4]+	521.23139	228.4
[M+K]+	542.16073	221.1
[M+H-H2O]+	486.19483	211.4
[M+HCOO]-	548.19577	234.7
[M+CH3COO]-	562.21142	244.7
[M+Na-2H]-	524.17224	216.7
[M]+	503.19702	226.4
[M]-	503.19812	226.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

504.20485

222.9

[M+Na]+

526.18679

227.3

[M-H]-

502.19029

232.8

[M+NH4]+

521.23139

228.4

[M+K]+

542.16073

221.1

[M+H-H2O]+

486.19483

211.4

[M+HCOO]-

548.19577

234.7

[M+CH3COO]-

562.21142

244.7

[M+Na-2H]-

524.17224

216.7

[M]+

503.19702

226.4

[M]-

503.19812

226.4

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-(4-methoxyphenyl)-1h-pyrazol-3-yl]phenyl]-4-chloro-a-(1-methylethyl)-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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