CID 6610904

177415-76-8

Structural Information

Molecular Formula

C₂₀H₁₈N₄O₂

SMILES

CC1=C(C(=O)N(N1)C2=CC=CC=C2)C3=C(NN(C3=O)C4=CC=CC=C4)C

InChI

InChI=1S/C20H18N4O2/c1-13-17(19(25)23(21-13)15-9-5-3-6-10-15)18-14(2)22-24(20(18)26)16-11-7-4-8-12-16/h3-12,21-22H,1-2H3

InChIKey

CIJVXSIRUQCTBV-UHFFFAOYSA-N

Compound name

5-methyl-4-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-2-phenyl-1H-pyrazol-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 25
Patents: 346.14297 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]+	347.150246	181.1
[M+Na]+	369.132188	193.1
[M-H]-	345.135694	188.9
[M+NH4]+	364.176793	191.3
[M+K]+	385.106128	184.5
[M+H-H2O]+	329.140230	170.9
[M+HCOO]-	391.141171	201.2
[M+CH3COO]-	405.156821	192.0
[M+Na-2H]-	367.117636	180.3
[M]+	346.14242142	182.4
[M]-	346.14351858	182.4

Literature stripe

literature stripe

Patent stripe

patents stripe