CID 95807

Bispyrazolone

Structural Information

Molecular Formula

C₂₀H₁₈N₄O₂

SMILES

CC1=NN(C(=O)C1C2C(=NN(C2=O)C3=CC=CC=C3)C)C4=CC=CC=C4

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/h3-12,17-18H,1-2H3

InChIKey

FORCWSNQDMPPOC-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 2
References: 418
Patents: 346.14297 Da
Monoisotopic Mass: 2.4
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	182.9
[M+Na]+	369.132188	192.8
[M-H]-	345.135694	191.9
[M+NH4]+	364.176793	194.1
[M+K]+	385.106128	186.4
[M+H-H2O]+	329.140230	171.8
[M+HCOO]-	391.141171	201.8
[M+CH3COO]-	405.156821	193.5
[M+Na-2H]-	367.117636	179.8
[M]+	346.14242142	183.4
[M]-	346.14351858	183.4

Literature stripe

literature stripe

Patent stripe

patents stripe