CID 97690

4551-69-3

Structural Information

Molecular Formula

C₁₇H₁₄N₂O₂

SMILES

CC1=NN(C(=O)C1C(=O)C2=CC=CC=C2)C3=CC=CC=C3

InChI

InChI=1S/C17H14N2O2/c1-12-15(16(20)13-8-4-2-5-9-13)17(21)19(18-12)14-10-6-3-7-11-14/h2-11,15H,1H3

InChIKey

JDOLPAMOKSAEMD-UHFFFAOYSA-N

Compound name

4-benzoyl-5-methyl-2-phenyl-4H-pyrazol-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 11
References: 99
Patents: 278.10553 Da
Monoisotopic Mass: 2.9
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]+	279.112806	163.4
[M+Na]+	301.094748	171.7
[M-H]-	277.098254	171.0
[M+NH4]+	296.139353	178.0
[M+K]+	317.068688	166.9
[M+H-H2O]+	261.102790	153.9
[M+HCOO]-	323.103731	184.5
[M+CH3COO]-	337.119381	175.3
[M+Na-2H]-	299.080196	165.1
[M]+	278.10498142	163.2
[M]-	278.10607858	163.2

Literature stripe

literature stripe

Patent stripe

patents stripe