CID 3079322

Brn 4201049

Structural Information

Molecular Formula

C₂₀H₂₁N₃O

SMILES

CC1=C(C(=NN1C2=CC=CC=C2)C)CC(=O)NCC3=CC=CC=C3

InChI

InChI=1S/C20H21N3O/c1-15-19(13-20(24)21-14-17-9-5-3-6-10-17)16(2)23(22-15)18-11-7-4-8-12-18/h3-12H,13-14H2,1-2H3,(H,21,24)

InChIKey

IYVMAGZCVKXLCR-UHFFFAOYSA-N

Compound name

N-benzyl-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 4
Patents: 319.16846 Da
Monoisotopic Mass: 3.4
XlogP (predicted)

Profile

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]+	320.17574	177.6
[M+Na]+	342.15768	184.6
[M-H]-	318.16118	185.0
[M+NH4]+	337.20228	190.5
[M+K]+	358.13162	178.8
[M+H-H2O]+	302.16572	167.2
[M+HCOO]-	364.16666	199.8
[M+CH3COO]-	378.18231	210.7
[M+Na-2H]-	340.14313	179.4
[M]+	319.16791	178.4
[M]-	319.16901	178.4

Literature stripe

literature stripe

Patent stripe

patents stripe