CID 4998861

22123-17-7

Structural Information

Molecular Formula

C₁₃H₁₄N₂O

SMILES

CC1=NN(C(=O)C1=C(C)C)C2=CC=CC=C2

InChI

InChI=1S/C13H14N2O/c1-9(2)12-10(3)14-15(13(12)16)11-7-5-4-6-8-11/h4-8H,1-3H3

InChIKey

ZSQBZSXNYJOIQD-UHFFFAOYSA-N

Compound name

5-methyl-2-phenyl-4-propan-2-ylidenepyrazol-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 8
References: 28
Patents: 214.11061 Da
Monoisotopic Mass: 2.8
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]+	215.11789	149.5
[M+Na]+	237.09983	162.6
[M+NH4]+	232.14443	157.0
[M+K]+	253.07377	157.9
[M-H]-	213.10333	151.7
[M+Na-2H]-	235.08528	156.0
[M]+	214.11006	151.8
[M]-	214.11116	151.8

Literature stripe

literature stripe

Patent stripe

patents stripe